CID 513502

2-(2,4-difluorophenyl)-1-(6-nitrobenzimidazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C18H14F2N6O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N(C=N2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C18H14F2N6O3/c19-12-1-3-14(15(20)5-12)18(27,8-25-10-21-9-23-25)7-24-11-22-16-4-2-13(26(28)29)6-17(16)24/h1-6,9-11,27H,7-8H2
InChIKey
SZAQFEFROOZRJT-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-(6-nitrobenzimidazol-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

400.10956 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11684 186.7
[M+Na]+ 423.09878 195.2
[M-H]- 399.10228 189.5
[M+NH4]+ 418.14338 193.5
[M+K]+ 439.07272 184.7
[M+H-H2O]+ 383.10682 178.7
[M+HCOO]- 445.10776 202.6
[M+CH3COO]- 459.12341 212.4
[M+Na-2H]- 421.08423 193.1
[M]+ 400.10901 185.5
[M]- 400.11011 185.5
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.