623936-12-9 (C24H22FN3OS2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C24H22FN3OS2/c1-3-4-12-27-23(29)21(31-24(27)30)14-18-15-28(19-8-6-5-7-9-19)26-22(18)17-11-10-16(2)20(25)13-17/h5-11,13-15H,3-4,12H2,1-2H3/b21-14-

InChIKey

XQQXBROYFHXQRT-STZFKDTASA-N

Compound name

(5Z)-3-butyl-5-[[3-(3-fluoro-4-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]+	452.126116	207.2
[M+Na]+	474.108058	218.6
[M-H]-	450.111564	216.1
[M+NH4]+	469.152663	217.8
[M+K]+	490.081998	208.7
[M+H-H2O]+	434.116100	198.6
[M+HCOO]-	496.117041	216.1
[M+CH3COO]-	510.132691	216.1
[M+Na-2H]-	472.093506	197.6
[M]+	451.11829142	210.2
[M]-	451.11938858	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.126116

207.2

[M+Na]+

474.108058

218.6

[M-H]-

450.111564

216.1

[M+NH4]+

469.152663

217.8

[M+K]+

490.081998

208.7

[M+H-H2O]+

434.116100

198.6

[M+HCOO]-

496.117041

216.1

[M+CH3COO]-

510.132691

216.1

[M+Na-2H]-

472.093506

197.6

[M]+

451.11829142

210.2

[M]-

451.11938858

210.2

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

623936-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe