CID 485899

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

Structural Information

Molecular Formula
C19H15F4N5O
SMILES
CN1C2=CC=CC=C2N=C1C(C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)(F)F
InChI
InChI=1S/C19H15F4N5O/c1-27-16-5-3-2-4-15(16)26-17(27)19(22,23)18(29,9-28-11-24-10-25-28)13-7-6-12(20)8-14(13)21/h2-8,10-11,29H,9H2,1H3
InChIKey
LKHIBNIUQSFYNP-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1,1-difluoro-1-(1-methylbenzimidazol-2-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.12128 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12856 192.7
[M+Na]+ 428.11050 204.2
[M-H]- 404.11400 192.8
[M+NH4]+ 423.15510 200.7
[M+K]+ 444.08444 196.2
[M+H-H2O]+ 388.11854 179.4
[M+HCOO]- 450.11948 203.6
[M+CH3COO]- 464.13513 200.8
[M+Na-2H]- 426.09595 194.4
[M]+ 405.12073 191.3
[M]- 405.12183 191.3
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.