PubChemLite - 623933-07-3 (C25H25N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC(=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC)C4=CC=CC=C4)C

InChI

InChI=1S/C25H25N3O2S2/c1-4-13-30-20-11-12-21(17(3)14-20)23-18(15-22-24(29)27(5-2)25(31)32-22)16-28(26-23)19-9-7-6-8-10-19/h6-12,14-16H,4-5,13H2,1-3H3/b22-15-

InChIKey

JROISNCQZGHLPY-JCMHNJIXSA-N

Compound name

(5Z)-3-ethyl-5-[[3-(2-methyl-4-propoxyphenyl)-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	212.4
[M+Na]+	486.12804	222.9
[M-H]-	462.13154	222.4
[M+NH4]+	481.17264	222.3
[M+K]+	502.10198	213.9
[M+H-H2O]+	446.13608	204.5
[M+HCOO]-	508.13702	222.2
[M+CH3COO]-	522.15267	221.2
[M+Na-2H]-	484.11349	203.2
[M]+	463.13827	217.7
[M]-	463.13937	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.14610

212.4

[M+Na]+

486.12804

222.9

[M-H]-

462.13154

222.4

[M+NH4]+

481.17264

222.3

[M+K]+

502.10198

213.9

[M+H-H2O]+

446.13608

204.5

[M+HCOO]-

508.13702

222.2

[M+CH3COO]-

522.15267

221.2

[M+Na-2H]-

484.11349

203.2

[M]+

463.13827

217.7

[M]-

463.13937

217.7

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

623933-07-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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