PubChemLite - 64285-53-6 (C19H20N2O4S4)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C\C=C\C=C/2\N(C3=CC=CC=C3S2)CCCS(=O)(=O)O)/SC1=S

InChI

InChI=1S/C19H20N2O4S4/c1-2-20-18(22)16(28-19(20)26)10-5-6-11-17-21(12-7-13-29(23,24)25)14-8-3-4-9-15(14)27-17/h3-6,8-11H,2,7,12-13H2,1H3,(H,23,24,25)/b6-5+,16-10+,17-11-

InChIKey

JLOOCJQAEWGRMY-PEYWQWAXSA-N

Compound name

3-[(2Z)-2-[(E,4E)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)but-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

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]+	469.03786	212.4
[M+Na]+	491.01980	220.6
[M-H]-	467.02330	213.2
[M+NH4]+	486.06440	222.7
[M+K]+	506.99374	209.4
[M+H-H2O]+	451.02784	209.3
[M+HCOO]-	513.02878	208.0
[M+CH3COO]-	527.04443	223.0
[M+Na-2H]-	489.00525	208.2
[M]+	468.03003	212.6
[M]-	468.03113	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.03786

212.4

[M+Na]+

491.01980

220.6

[M-H]-

467.02330

213.2

[M+NH4]+

486.06440

222.7

[M+K]+

506.99374

209.4

[M+H-H2O]+

451.02784

209.3

[M+HCOO]-

513.02878

208.0

[M+CH3COO]-

527.04443

223.0

[M+Na-2H]-

489.00525

208.2

[M]+

468.03003

212.6

[M]-

468.03113

212.6

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

64285-53-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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