PubChemLite - 1-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (C27H35F2N5O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)CCN2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C27H35F2N5O/c1-26(2,3)22-6-4-21(5-7-22)10-11-32-12-14-33(15-13-32)17-27(35,18-34-20-30-19-31-34)24-9-8-23(28)16-25(24)29/h4-9,16,19-20,35H,10-15,17-18H2,1-3H3

InChIKey

JAVBMHLMRMLXKR-UHFFFAOYSA-N

Compound name

1-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-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]+	484.28826	223.5
[M+Na]+	506.27020	227.4
[M-H]-	482.27370	224.8
[M+NH4]+	501.31480	224.5
[M+K]+	522.24414	218.8
[M+H-H2O]+	466.27824	208.4
[M+HCOO]-	528.27918	228.6
[M+CH3COO]-	542.29483	236.2
[M+Na-2H]-	504.25565	220.8
[M]+	483.28043	218.4
[M]-	483.28153	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.28826

223.5

[M+Na]+

506.27020

227.4

[M-H]-

482.27370

224.8

[M+NH4]+

501.31480

224.5

[M+K]+

522.24414

218.8

[M+H-H2O]+

466.27824

208.4

[M+HCOO]-

528.27918

228.6

[M+CH3COO]-

542.29483

236.2

[M+Na-2H]-

504.25565

220.8

[M]+

483.28043

218.4

[M]-

483.28153

218.4

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

1-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe