PubChemLite - 623936-30-1 (C29H24FN3O2S2)

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=CC=C4)C5=CC=CC=C5)F

InChI

InChI=1S/C29H24FN3O2S2/c1-2-15-35-25-14-13-21(16-24(25)30)27-22(19-33(31-27)23-11-7-4-8-12-23)17-26-28(34)32(29(36)37-26)18-20-9-5-3-6-10-20/h3-14,16-17,19H,2,15,18H2,1H3/b26-17-

InChIKey

HRJJUBZNXUCIEW-ONUIUJJFSA-N

Compound name

(5Z)-3-benzyl-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]+	530.13668	227.1
[M+Na]+	552.11862	237.2
[M-H]-	528.12212	238.5
[M+NH4]+	547.16322	233.6
[M+K]+	568.09256	226.8
[M+H-H2O]+	512.12666	217.1
[M+HCOO]-	574.12760	236.0
[M+CH3COO]-	588.14325	234.4
[M+Na-2H]-	550.10407	217.7
[M]+	529.12885	230.2
[M]-	529.12995	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.13668

227.1

[M+Na]+

552.11862

237.2

[M-H]-

528.12212

238.5

[M+NH4]+

547.16322

233.6

[M+K]+

568.09256

226.8

[M+H-H2O]+

512.12666

217.1

[M+HCOO]-

574.12760

236.0

[M+CH3COO]-

588.14325

234.4

[M+Na-2H]-

550.10407

217.7

[M]+

529.12885

230.2

[M]-

529.12995

230.2

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

623936-30-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe