PubChemLite - 1-(4-tert-butylphenyl)-2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]ethanone (C27H33F2N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CN2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C27H33F2N5O2/c1-26(2,3)21-6-4-20(5-7-21)25(35)15-32-10-12-33(13-11-32)16-27(36,17-34-19-30-18-31-34)23-9-8-22(28)14-24(23)29/h4-9,14,18-19,36H,10-13,15-17H2,1-3H3

InChIKey

HDLVMLAOSLQAAH-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-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]+	498.26750	223.9
[M+Na]+	520.24944	227.5
[M-H]-	496.25294	225.5
[M+NH4]+	515.29404	224.1
[M+K]+	536.22338	219.7
[M+H-H2O]+	480.25748	209.2
[M+HCOO]-	542.25842	228.4
[M+CH3COO]-	556.27407	238.4
[M+Na-2H]-	518.23489	220.7
[M]+	497.25967	219.0
[M]-	497.26077	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.26750

223.9

[M+Na]+

520.24944

227.5

[M-H]-

496.25294

225.5

[M+NH4]+

515.29404

224.1

[M+K]+

536.22338

219.7

[M+H-H2O]+

480.25748

209.2

[M+HCOO]-

542.25842

228.4

[M+CH3COO]-

556.27407

238.4

[M+Na-2H]-

518.23489

220.7

[M]+

497.25967

219.0

[M]-

497.26077

219.0

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

1-(4-tert-butylphenyl)-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

Patent stripe