PubChemLite - 618431-99-5 (C23H17BrClFN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)Br)F)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H17BrClFN4OS/c1-14-2-9-18(10-3-14)30-22(15-4-7-17(25)8-5-15)28-29-23(30)32-13-21(31)27-20-11-6-16(24)12-19(20)26/h2-12H,13H2,1H3,(H,27,31)

InChIKey

FOMYRAHVGSEZCG-UHFFFAOYSA-N

Compound name

N-(4-bromo-2-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	531.00518	204.8
[M+Na]+	552.98712	218.1
[M-H]-	528.99062	215.8
[M+NH4]+	548.03172	214.2
[M+K]+	568.96106	201.9
[M+H-H2O]+	512.99516	201.0
[M+HCOO]-	574.99610	213.9
[M+CH3COO]-	589.01175	215.4
[M+Na-2H]-	550.97257	204.2
[M]+	529.99735	227.8
[M]-	529.99845	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.00518

204.8

[M+Na]+

552.98712

218.1

[M-H]-

528.99062

215.8

[M+NH4]+

548.03172

214.2

[M+K]+

568.96106

201.9

[M+H-H2O]+

512.99516

201.0

[M+HCOO]-

574.99610

213.9

[M+CH3COO]-

589.01175

215.4

[M+Na-2H]-

550.97257

204.2

[M]+

529.99735

227.8

[M]-

529.99845

227.8

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

618431-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe