PubChemLite - 623934-88-3 (C25H25N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C)C4=CC=CC=C4)OCC(C)C

InChI

InChI=1S/C25H25N3O2S2/c1-16(2)15-30-21-11-10-18(12-17(21)3)23-19(13-22-24(29)27(4)25(31)32-22)14-28(26-23)20-8-6-5-7-9-20/h5-14,16H,15H2,1-4H3/b22-13-

InChIKey

OCFJQGLFDOQBRF-XKZIYDEJSA-N

Compound name

(5Z)-3-methyl-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-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]+	464.14610	212.0
[M+Na]+	486.12804	222.0
[M-H]-	462.13154	222.1
[M+NH4]+	481.17264	221.8
[M+K]+	502.10198	213.6
[M+H-H2O]+	446.13608	204.3
[M+HCOO]-	508.13702	220.7
[M+CH3COO]-	522.15267	220.6
[M+Na-2H]-	484.11349	202.0
[M]+	463.13827	216.9
[M]-	463.13937	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.14610

212.0

[M+Na]+

486.12804

222.0

[M-H]-

462.13154

222.1

[M+NH4]+

481.17264

221.8

[M+K]+

502.10198

213.6

[M+H-H2O]+

446.13608

204.3

[M+HCOO]-

508.13702

220.7

[M+CH3COO]-

522.15267

220.6

[M+Na-2H]-

484.11349

202.0

[M]+

463.13827

216.9

[M]-

463.13937

216.9

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

623934-88-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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