CID 513488

1h-benzimidazole-1-ethanol, alpha-(2,4-difluorophenyl)-2-(1-methylethyl)-alpha-(1h-1,2,4-triazol-1-ylmethyl)-

Structural Information

Molecular Formula
C21H21F2N5O
SMILES
CC(C)C1=NC2=CC=CC=C2N1CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C21H21F2N5O/c1-14(2)20-26-18-5-3-4-6-19(18)28(20)11-21(29,10-27-13-24-12-25-27)16-8-7-15(22)9-17(16)23/h3-9,12-14,29H,10-11H2,1-2H3
InChIKey
GWEDMKBJLWFSFM-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-(2-propan-2-ylbenzimidazol-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 194.6
[M+Na]+ 420.16064 204.5
[M-H]- 396.16414 196.7
[M+NH4]+ 415.20524 202.9
[M+K]+ 436.13458 197.0
[M+H-H2O]+ 380.16868 182.3
[M+HCOO]- 442.16962 207.8
[M+CH3COO]- 456.18527 202.9
[M+Na-2H]- 418.14609 194.4
[M]+ 397.17087 196.0
[M]- 397.17197 196.0
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.