CID 513496

1-(2-benzylbenzimidazol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C25H21F2N5O
SMILES
C1=CC=C(C=C1)CC2=NC3=CC=CC=C3N2CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C25H21F2N5O/c26-19-10-11-20(21(27)13-19)25(33,14-31-17-28-16-29-31)15-32-23-9-5-4-8-22(23)30-24(32)12-18-6-2-1-3-7-18/h1-11,13,16-17,33H,12,14-15H2
InChIKey
NBAYBUQOVQGMJM-UHFFFAOYSA-N
Compound name
1-(2-benzylbenzimidazol-1-yl)-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.17142 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17870 205.7
[M+Na]+ 468.16064 215.2
[M-H]- 444.16414 210.5
[M+NH4]+ 463.20524 211.2
[M+K]+ 484.13458 205.6
[M+H-H2O]+ 428.16868 191.6
[M+HCOO]- 490.16962 219.3
[M+CH3COO]- 504.18527 213.1
[M+Na-2H]- 466.14609 206.4
[M]+ 445.17087 206.1
[M]- 445.17197 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.