PubChemLite - 2-(6-(3-(dihydroxyamino)benzylidene)-5-oxo-5,6-dihydro-4lambda~5~-[1,3]thiazolo[2,3-b][1,3]thiazol-3-yl)-n-(2-methylphenyl)acetamide hydrobromide (C21H18N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)CC2=CSC3=[N+]2C(=O)/C(=C/C4=CC(=CC=C4)N(O)O)/S3

InChI

InChI=1S/C21H17N3O4S2/c1-13-5-2-3-8-17(13)22-19(25)11-16-12-29-21-23(16)20(26)18(30-21)10-14-6-4-7-15(9-14)24(27)28/h2-10,12,27-28H,11H2,1H3/p+1/b18-10-

InChIKey

PBXBFYSKNVZOGQ-ZDLGFXPLSA-O

Compound name

2-[(6Z)-6-[[3-(dihydroxyamino)phenyl]methylidene]-5-oxo-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-3-yl]-N-(2-methylphenyl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	441.08116	199.7
[M+Na]+	463.06310	206.1
[M-H]-	439.06660	208.4
[M+NH4]+	458.10770	211.3
[M+K]+	479.03704	194.6
[M+H-H2O]+	423.07114	196.1
[M+HCOO]-	485.07208	210.9
[M+CH3COO]-	499.08773	219.7
[M+Na-2H]-	461.04855	200.0
[M]+	440.07333	201.5
[M]-	440.07443	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.08116

199.7

[M+Na]+

463.06310

206.1

[M-H]-

439.06660

208.4

[M+NH4]+

458.10770

211.3

[M+K]+

479.03704

194.6

[M+H-H2O]+

423.07114

196.1

[M+HCOO]-

485.07208

210.9

[M+CH3COO]-

499.08773

219.7

[M+Na-2H]-

461.04855

200.0

[M]+

440.07333

201.5

[M]-

440.07443

201.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(6-(3-(dihydroxyamino)benzylidene)-5-oxo-5,6-dihydro-4lambda~5~-[1,3]thiazolo[2,3-b][1,3]thiazol-3-yl)-n-(2-methylphenyl)acetamide hydrobromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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