PubChemLite - 426247-00-9 (C20H16N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C20H16N2O4S2/c1-12-5-7-13(8-6-12)9-16-18(24)22(20(27)28-16)11-17(23)21-15-4-2-3-14(10-15)19(25)26/h2-10H,11H2,1H3,(H,21,23)(H,25,26)/b16-9-

InChIKey

BVFSFYVLCKRKLT-SXGWCWSVSA-N

Compound name

3-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic 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]+	413.06243	195.4
[M+Na]+	435.04437	202.1
[M-H]-	411.04787	202.2
[M+NH4]+	430.08897	205.9
[M+K]+	451.01831	194.3
[M+H-H2O]+	395.05241	188.2
[M+HCOO]-	457.05335	204.4
[M+CH3COO]-	471.06900	220.4
[M+Na-2H]-	433.02982	190.2
[M]+	412.05460	196.3
[M]-	412.05570	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.06243

195.4

[M+Na]+

435.04437

202.1

[M-H]-

411.04787

202.2

[M+NH4]+

430.08897

205.9

[M+K]+

451.01831

194.3

[M+H-H2O]+

395.05241

188.2

[M+HCOO]-

457.05335

204.4

[M+CH3COO]-

471.06900

220.4

[M+Na-2H]-

433.02982

190.2

[M]+

412.05460

196.3

[M]-

412.05570

196.3

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

426247-00-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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