CID 16074062

Chembl382486

Structural Information

Molecular Formula
C22H22F2N6O
SMILES
C1CN(CCN1CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H22F2N6O/c23-18-3-6-20(21(24)11-18)22(31,14-30-16-26-15-27-30)13-28-7-9-29(10-8-28)19-4-1-17(12-25)2-5-19/h1-6,11,15-16,31H,7-10,13-14H2
InChIKey
JHEKFGHIVGGQKK-UHFFFAOYSA-N
Compound name
4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.1823 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18958 195.5
[M+Na]+ 447.17152 202.3
[M-H]- 423.17502 193.8
[M+NH4]+ 442.21612 197.2
[M+K]+ 463.14546 192.7
[M+H-H2O]+ 407.17956 173.7
[M+HCOO]- 469.18050 200.8
[M+CH3COO]- 483.19615 199.1
[M+Na-2H]- 445.15697 194.0
[M]+ 424.18175 183.9
[M]- 424.18285 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.