PubChemLite - 2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(o-tolyl)ethanone (C24H27F2N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)CN2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C24H27F2N5O2/c1-18-4-2-3-5-20(18)23(32)13-29-8-10-30(11-9-29)14-24(33,15-31-17-27-16-28-31)21-7-6-19(25)12-22(21)26/h2-7,12,16-17,33H,8-11,13-15H2,1H3

InChIKey

HABCHXCHSIFGTI-UHFFFAOYSA-N

Compound name

2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(2-methylphenyl)ethanone

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]+	456.22058	211.0
[M+Na]+	478.20252	215.6
[M-H]-	454.20602	212.7
[M+NH4]+	473.24712	212.7
[M+K]+	494.17646	207.6
[M+H-H2O]+	438.21056	196.0
[M+HCOO]-	500.21150	218.2
[M+CH3COO]-	514.22715	230.0
[M+Na-2H]-	476.18797	208.0
[M]+	455.21275	205.8
[M]-	455.21385	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.22058

211.0

[M+Na]+

478.20252

215.6

[M-H]-

454.20602

212.7

[M+NH4]+

473.24712

212.7

[M+K]+

494.17646

207.6

[M+H-H2O]+

438.21056

196.0

[M+HCOO]-

500.21150

218.2

[M+CH3COO]-

514.22715

230.0

[M+Na-2H]-

476.18797

208.0

[M]+

455.21275

205.8

[M]-

455.21385

205.8

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

2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(o-tolyl)ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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