CID 16074061

Chembl207735

Structural Information

Molecular Formula
C22H23F2N5O2
SMILES
C1CN(CCN1CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)C4=CC=C(C=C4)C=O
InChI
InChI=1S/C22H23F2N5O2/c23-18-3-6-20(21(24)11-18)22(31,14-29-16-25-15-26-29)13-27-7-9-28(10-8-27)19-4-1-17(12-30)2-5-19/h1-6,11-12,15-16,31H,7-10,13-14H2
InChIKey
DMWFJBPGIWIXKH-UHFFFAOYSA-N
Compound name
4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.18198 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18926 203.7
[M+Na]+ 450.17120 209.6
[M-H]- 426.17470 205.6
[M+NH4]+ 445.21580 206.7
[M+K]+ 466.14514 201.3
[M+H-H2O]+ 410.17924 188.7
[M+HCOO]- 472.18018 212.5
[M+CH3COO]- 486.19583 209.2
[M+Na-2H]- 448.15665 202.5
[M]+ 427.18143 198.3
[M]- 427.18253 198.3
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.