PubChemLite - Chembl207828 (C25H31F2N5O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)N2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C25H31F2N5O/c1-24(2,3)19-4-7-21(8-5-19)31-12-10-30(11-13-31)15-25(33,16-32-18-28-17-29-32)22-9-6-20(26)14-23(22)27/h4-9,14,17-18,33H,10-13,15-16H2,1-3H3

InChIKey

UMRFRZFNWROHCF-UHFFFAOYSA-N

Compound name

1-[4-(4-tert-butylphenyl)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]+	456.25694	215.3
[M+Na]+	478.23888	220.2
[M-H]-	454.24238	217.1
[M+NH4]+	473.28348	217.6
[M+K]+	494.21282	212.0
[M+H-H2O]+	438.24692	200.7
[M+HCOO]-	500.24786	221.1
[M+CH3COO]-	514.26351	230.6
[M+Na-2H]-	476.22433	213.6
[M]+	455.24911	209.7
[M]-	455.25021	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.25694

215.3

[M+Na]+

478.23888

220.2

[M-H]-

454.24238

217.1

[M+NH4]+

473.28348

217.6

[M+K]+

494.21282

212.0

[M+H-H2O]+

438.24692

200.7

[M+HCOO]-

500.24786

221.1

[M+CH3COO]-

514.26351

230.6

[M+Na-2H]-

476.22433

213.6

[M]+

455.24911

209.7

[M]-

455.25021

209.7

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

Chembl207828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe