PubChemLite - 623936-28-7 (C29H23F2N3O2S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)F

InChI

InChI=1S/C29H23F2N3O2S2/c1-2-14-36-25-13-10-20(15-24(25)31)27-21(18-34(32-27)23-6-4-3-5-7-23)16-26-28(35)33(29(37)38-26)17-19-8-11-22(30)12-9-19/h3-13,15-16,18H,2,14,17H2,1H3/b26-16-

InChIKey

XFZFDZMIONNFEH-QQXSKIMKSA-N

Compound name

(5Z)-3-[(4-fluorophenyl)methyl]-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]+	548.12728	229.8
[M+Na]+	570.10922	240.6
[M-H]-	546.11272	240.2
[M+NH4]+	565.15382	235.8
[M+K]+	586.08316	229.7
[M+H-H2O]+	530.11726	219.1
[M+HCOO]-	592.11820	237.6
[M+CH3COO]-	606.13385	236.8
[M+Na-2H]-	568.09467	219.3
[M]+	547.11945	232.6
[M]-	547.12055	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.12728

229.8

[M+Na]+

570.10922

240.6

[M-H]-

546.11272

240.2

[M+NH4]+

565.15382

235.8

[M+K]+

586.08316

229.7

[M+H-H2O]+

530.11726

219.1

[M+HCOO]-

592.11820

237.6

[M+CH3COO]-

606.13385

236.8

[M+Na-2H]-

568.09467

219.3

[M]+

547.11945

232.6

[M]-

547.12055

232.6

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

623936-28-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe