CID 155796

73618-59-4

Structural Information

Molecular Formula
C10H4F7N3O2
SMILES
C1=C(C=C(C2=C1NC(=N2)C(C(F)F)(F)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C10H4F7N3O2/c11-7(12)9(13,14)8-18-4-1-3(10(15,16)17)2-5(20(21)22)6(4)19-8/h1-2,7H,(H,18,19)
InChIKey
KSYXQTLWGFQAPR-UHFFFAOYSA-N
Compound name
4-nitro-2-(1,1,2,2-tetrafluoroethyl)-6-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

15
Patents

331.01917 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.02645 156.4
[M+Na]+ 354.00839 167.2
[M-H]- 330.01189 149.8
[M+NH4]+ 349.05299 169.2
[M+K]+ 369.98233 158.0
[M+H-H2O]+ 314.01643 149.3
[M+HCOO]- 376.01737 168.1
[M+CH3COO]- 390.03302 199.4
[M+Na-2H]- 351.99384 162.7
[M]+ 331.01862 146.6
[M]- 331.01972 146.6
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

patents stripe