PubChemLite - 624724-09-0 (C34H42FN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCCC)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C34H42FN3O2S2/c1-3-5-6-7-8-9-10-11-12-16-21-37-33(39)31(42-34(37)41)24-27-25-38(28-17-14-13-15-18-28)36-32(27)26-19-20-30(29(35)23-26)40-22-4-2/h13-15,17-20,23-25H,3-12,16,21-22H2,1-2H3/b31-24-

InChIKey

VIWUEDRHGSCCFZ-QLTSDVKISA-N

Compound name

(5Z)-3-dodecyl-5-[[3-(3-fluoro-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]+	608.27754	248.1
[M+Na]+	630.25948	254.2
[M-H]-	606.26298	254.8
[M+NH4]+	625.30408	251.9
[M+K]+	646.23342	243.1
[M+H-H2O]+	590.26752	237.5
[M+HCOO]-	652.26846	253.9
[M+CH3COO]-	666.28411	258.5
[M+Na-2H]-	628.24493	234.9
[M]+	607.26971	255.1
[M]-	607.27081	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.27754

248.1

[M+Na]+

630.25948

254.2

[M-H]-

606.26298

254.8

[M+NH4]+

625.30408

251.9

[M+K]+

646.23342

243.1

[M+H-H2O]+

590.26752

237.5

[M+HCOO]-

652.26846

253.9

[M+CH3COO]-

666.28411

258.5

[M+Na-2H]-

628.24493

234.9

[M]+

607.26971

255.1

[M]-

607.27081

255.1

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

624724-09-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe