PubChemLite - 1009770-18-6 (C21H14ClN3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H14ClN3O3S2/c22-15-8-6-13(7-9-15)19-14(11-25(23-19)16-4-2-1-3-5-16)10-17-20(28)24(12-18(26)27)21(29)30-17/h1-11H,12H2,(H,26,27)/b17-10-

InChIKey

POKLAPYLFQIXIW-YVLHZVERSA-N

Compound name

2-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-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]+	456.02378	205.7
[M+Na]+	478.00572	216.6
[M-H]-	454.00922	215.0
[M+NH4]+	473.05032	215.5
[M+K]+	493.97966	207.5
[M+H-H2O]+	438.01376	199.1
[M+HCOO]-	500.01470	210.1
[M+CH3COO]-	514.03035	214.4
[M+Na-2H]-	475.99117	197.7
[M]+	455.01595	209.8
[M]-	455.01705	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.02378

205.7

[M+Na]+

478.00572

216.6

[M-H]-

454.00922

215.0

[M+NH4]+

473.05032

215.5

[M+K]+

493.97966

207.5

[M+H-H2O]+

438.01376

199.1

[M+HCOO]-

500.01470

210.1

[M+CH3COO]-

514.03035

214.4

[M+Na-2H]-

475.99117

197.7

[M]+

455.01595

209.8

[M]-

455.01705

209.8

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

1009770-18-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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