PubChemLite - 606959-22-2 (C21H16BrN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2)OCC=C

InChI

InChI=1S/C21H16BrN3O3S/c1-3-10-28-16-9-4-13(11-17(16)27-2)12-18-20(26)25-21(29-18)23-19(24-25)14-5-7-15(22)8-6-14/h3-9,11-12H,1,10H2,2H3/b18-12+

InChIKey

RFPOEDMXGYBKNL-LDADJPATSA-N

Compound name

(5E)-2-(4-bromophenyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

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]+	470.01686	194.9
[M+Na]+	491.99880	210.9
[M-H]-	468.00230	206.6
[M+NH4]+	487.04340	209.5
[M+K]+	507.97274	197.4
[M+H-H2O]+	452.00684	194.1
[M+HCOO]-	514.00778	211.8
[M+CH3COO]-	528.02343	208.3
[M+Na-2H]-	489.98425	195.0
[M]+	469.00903	222.1
[M]-	469.01013	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.01686

194.9

[M+Na]+

491.99880

210.9

[M-H]-

468.00230

206.6

[M+NH4]+

487.04340

209.5

[M+K]+

507.97274

197.4

[M+H-H2O]+

452.00684

194.1

[M+HCOO]-

514.00778

211.8

[M+CH3COO]-

528.02343

208.3

[M+Na-2H]-

489.98425

195.0

[M]+

469.00903

222.1

[M]-

469.01013

222.1

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

606959-22-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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