PubChemLite - 1-[1-(benzenesulfonyl)indol-3-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol (C25H18F4N4O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)C(C(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O)(F)F

InChI

InChI=1S/C25H18F4N4O3S/c26-17-10-11-20(22(27)12-17)24(34,14-32-16-30-15-31-32)25(28,29)21-13-33(23-9-5-4-8-19(21)23)37(35,36)18-6-2-1-3-7-18/h1-13,15-16,34H,14H2

InChIKey

BJPKAXQRXVKCGN-UHFFFAOYSA-N

Compound name

1-[1-(benzenesulfonyl)indol-3-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

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]+	531.11088	221.8
[M+Na]+	553.09282	232.6
[M-H]-	529.09632	226.4
[M+NH4]+	548.13742	226.1
[M+K]+	569.06676	224.4
[M+H-H2O]+	513.10086	209.7
[M+HCOO]-	575.10180	228.2
[M+CH3COO]-	589.11745	228.3
[M+Na-2H]-	551.07827	222.9
[M]+	530.10305	222.8
[M]-	530.10415	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.11088

221.8

[M+Na]+

553.09282

232.6

[M-H]-

529.09632

226.4

[M+NH4]+

548.13742

226.1

[M+K]+

569.06676

224.4

[M+H-H2O]+

513.10086

209.7

[M+HCOO]-

575.10180

228.2

[M+CH3COO]-

589.11745

228.3

[M+Na-2H]-

551.07827

222.9

[M]+

530.10305

222.8

[M]-

530.10415

222.8

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

1-[1-(benzenesulfonyl)indol-3-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe