PubChemLite - 623933-21-1 (C30H25N3O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=C(C=C4)OCC=C)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C30H25N3O2S2/c1-3-17-35-26-15-13-23(14-16-26)28-24(20-33(31-28)25-7-5-4-6-8-25)18-27-29(34)32(30(36)37-27)19-22-11-9-21(2)10-12-22/h3-16,18,20H,1,17,19H2,2H3/b27-18-

InChIKey

LVJQFXSPPSCDQV-IMRQLAEWSA-N

Compound name

(5Z)-3-[(4-methylphenyl)methyl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-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]+	524.14608	228.9
[M+Na]+	546.12802	238.8
[M-H]-	522.13152	241.5
[M+NH4]+	541.17262	235.6
[M+K]+	562.10196	228.1
[M+H-H2O]+	506.13606	219.8
[M+HCOO]-	568.13700	238.6
[M+CH3COO]-	582.15265	236.4
[M+Na-2H]-	544.11347	219.5
[M]+	523.13825	232.4
[M]-	523.13935	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14608

228.9

[M+Na]+

546.12802

238.8

[M-H]-

522.13152

241.5

[M+NH4]+

541.17262

235.6

[M+K]+

562.10196

228.1

[M+H-H2O]+

506.13606

219.8

[M+HCOO]-

568.13700

238.6

[M+CH3COO]-

582.15265

236.4

[M+Na-2H]-

544.11347

219.5

[M]+

523.13825

232.4

[M]-

523.13935

232.4

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

623933-21-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe