PubChemLite - 956958-57-9 (C23H18ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4)Cl

InChI

InChI=1S/C23H18ClN3O4S2/c1-2-31-18-9-8-14(10-17(18)24)21-15(12-27(25-21)16-6-4-3-5-7-16)11-19-22(30)26(13-20(28)29)23(32)33-19/h3-12H,2,13H2,1H3,(H,28,29)/b19-11-

InChIKey

HRYPEUZDMFSUCO-ODLFYWEKSA-N

Compound name

2-[(5Z)-5-[[3-(3-chloro-4-ethoxyphenyl)-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]+	500.05000	216.1
[M+Na]+	522.03194	226.2
[M-H]-	498.03544	225.2
[M+NH4]+	517.07654	224.1
[M+K]+	538.00588	217.5
[M+H-H2O]+	482.03998	209.4
[M+HCOO]-	544.04092	219.9
[M+CH3COO]-	558.05657	224.0
[M+Na-2H]-	520.01739	207.2
[M]+	499.04217	222.4
[M]-	499.04327	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.05000

216.1

[M+Na]+

522.03194

226.2

[M-H]-

498.03544

225.2

[M+NH4]+

517.07654

224.1

[M+K]+

538.00588

217.5

[M+H-H2O]+

482.03998

209.4

[M+HCOO]-

544.04092

219.9

[M+CH3COO]-

558.05657

224.0

[M+Na-2H]-

520.01739

207.2

[M]+

499.04217

222.4

[M]-

499.04327

222.4

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

956958-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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