PubChemLite - 623933-25-5 (C29H33N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN1C(=O)/C(=C/C2=CN(N=C2C3=C(C=C(C=C3)OC)C)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C29H33N3O2S2/c1-5-7-11-21(6-2)18-31-28(33)26(36-29(31)35)17-22-19-32(23-12-9-8-10-13-23)30-27(22)25-15-14-24(34-4)16-20(25)3/h8-10,12-17,19,21H,5-7,11,18H2,1-4H3/b26-17-

InChIKey

SIMNBLHTCHUJGJ-ONUIUJJFSA-N

Compound name

(5Z)-3-(2-ethylhexyl)-5-[[3-(4-methoxy-2-methylphenyl)-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]+	520.20868	227.3
[M+Na]+	542.19062	235.4
[M-H]-	518.19412	236.6
[M+NH4]+	537.23522	234.8
[M+K]+	558.16456	226.3
[M+H-H2O]+	502.19866	218.9
[M+HCOO]-	564.19960	234.7
[M+CH3COO]-	578.21525	243.4
[M+Na-2H]-	540.17607	215.8
[M]+	519.20085	233.3
[M]-	519.20195	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.20868

227.3

[M+Na]+

542.19062

235.4

[M-H]-

518.19412

236.6

[M+NH4]+

537.23522

234.8

[M+K]+

558.16456

226.3

[M+H-H2O]+

502.19866

218.9

[M+HCOO]-

564.19960

234.7

[M+CH3COO]-

578.21525

243.4

[M+Na-2H]-

540.17607

215.8

[M]+

519.20085

233.3

[M]-

519.20195

233.3

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

623933-25-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe