CID 513490

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

Structural Information

Molecular Formula
C21H21F2N5O
SMILES
CCCC1=NC2=CC=CC=C2N1CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C21H21F2N5O/c1-2-5-20-26-18-6-3-4-7-19(18)28(20)12-21(29,11-27-14-24-13-25-27)16-9-8-15(22)10-17(16)23/h3-4,6-10,13-14,29H,2,5,11-12H2,1H3
InChIKey
JBVCZNNGHAVDMU-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-(2-propylbenzimidazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.17142 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.17870 195.0
[M+Na]+ 420.16064 205.3
[M-H]- 396.16414 196.9
[M+NH4]+ 415.20524 203.3
[M+K]+ 436.13458 197.1
[M+H-H2O]+ 380.16868 182.4
[M+HCOO]- 442.16962 209.1
[M+CH3COO]- 456.18527 203.4
[M+Na-2H]- 418.14609 195.7
[M]+ 397.17087 196.8
[M]- 397.17197 196.8
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.