PubChemLite - 623934-95-2 (C19H13N3O3S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)/C=C\4/C(=O)N(C(=S)S4)CC(=O)O

InChI

InChI=1S/C19H13N3O3S3/c23-16(24)11-21-18(25)15(28-19(21)26)9-12-10-22(13-5-2-1-3-6-13)20-17(12)14-7-4-8-27-14/h1-10H,11H2,(H,23,24)/b15-9-

InChIKey

IIILFUDXGNDMSG-DHDCSXOGSA-N

Compound name

2-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	428.01918	199.1
[M+Na]+	450.00112	211.6
[M-H]-	426.00462	208.9
[M+NH4]+	445.04572	211.6
[M+K]+	465.97506	203.6
[M+H-H2O]+	410.00916	195.2
[M+HCOO]-	472.01010	206.3
[M+CH3COO]-	486.02575	208.8
[M+Na-2H]-	447.98657	191.1
[M]+	427.01135	203.0
[M]-	427.01245	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.01918

199.1

[M+Na]+

450.00112

211.6

[M-H]-

426.00462

208.9

[M+NH4]+

445.04572

211.6

[M+K]+

465.97506

203.6

[M+H-H2O]+

410.00916

195.2

[M+HCOO]-

472.01010

206.3

[M+CH3COO]-

486.02575

208.8

[M+Na-2H]-

447.98657

191.1

[M]+

427.01135

203.0

[M]-

427.01245

203.0

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

623934-95-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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