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
3
Annotation Hits

0
References

23
Patents

301.10382 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11110 158.8
[M+Na]+ 324.09304 169.0
[M+NH4]+ 319.13764 163.4
[M+K]+ 340.06698 168.1
[M-H]- 300.09654 156.1
[M+Na-2H]- 322.07849 161.6
[M]+ 301.10327 159.1
[M]- 301.10437 159.1
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