PubChemLite - 1-(2-chlorophenyl)-2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]ethanone (C23H24ClF2N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(=O)C2=CC=CC=C2Cl)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H24ClF2N5O2/c24-20-4-2-1-3-18(20)22(32)12-29-7-9-30(10-8-29)13-23(33,14-31-16-27-15-28-31)19-6-5-17(25)11-21(19)26/h1-6,11,15-16,33H,7-10,12-14H2

InChIKey

GZBSRJWVVPWIQA-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]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]+	476.16594	211.1
[M+Na]+	498.14788	216.8
[M-H]-	474.15138	212.7
[M+NH4]+	493.19248	212.9
[M+K]+	514.12182	207.9
[M+H-H2O]+	458.15592	195.9
[M+HCOO]-	520.15686	214.0
[M+CH3COO]-	534.17251	215.7
[M+Na-2H]-	496.13333	208.2
[M]+	475.15811	207.8
[M]-	475.15921	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16594

211.1

[M+Na]+

498.14788

216.8

[M-H]-

474.15138

212.7

[M+NH4]+

493.19248

212.9

[M+K]+

514.12182

207.9

[M+H-H2O]+

458.15592

195.9

[M+HCOO]-

520.15686

214.0

[M+CH3COO]-

534.17251

215.7

[M+Na-2H]-

496.13333

208.2

[M]+

475.15811

207.8

[M]-

475.15921

207.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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