CID 93304

55702-44-8

Structural Information

Molecular Formula
C13H14F3N3O2
SMILES
CCCN1C(=NC2=C1C(=CC(=C2)C(F)(F)F)[N+](=O)[O-])CC
InChI
InChI=1S/C13H14F3N3O2/c1-3-5-18-11(4-2)17-9-6-8(13(14,15)16)7-10(12(9)18)19(20)21/h6-7H,3-5H2,1-2H3
InChIKey
NBCHQZJRNHOSCM-UHFFFAOYSA-N
Compound name
2-ethyl-7-nitro-1-propyl-5-(trifluoromethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

30
Patents

301.10382 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.111096 163.7
[M+Na]+ 324.093038 174.4
[M-H]- 300.096544 163.0
[M+NH4]+ 319.137643 179.1
[M+K]+ 340.066978 165.8
[M+H-H2O]+ 284.101080 158.8
[M+HCOO]- 346.102021 182.7
[M+CH3COO]- 360.117671 199.7
[M+Na-2H]- 322.078486 169.8
[M]+ 301.10327142 163.1
[M]- 301.10436858 163.1
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