CID 139597704

Schembl29730944

Structural Information

Molecular Formula
C13H15F3N3O3
SMILES
CCC[N+]1=C(N(C2=C1C(=CC(=C2)C(F)(F)F)[N+](=O)[O-])O)CC
InChI
InChI=1S/C13H15F3N3O3/c1-3-5-17-11(4-2)18(20)9-6-8(13(14,15)16)7-10(12(9)17)19(21)22/h6-7,20H,3-5H2,1-2H3/q+1
InChIKey
LLYPKQSWTCIDGB-UHFFFAOYSA-N
Compound name
2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

17
Patents

318.10654 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11382 167.5
[M+Na]+ 341.09576 178.0
[M-H]- 317.09926 166.2
[M+NH4]+ 336.14036 181.2
[M+K]+ 357.06970 163.8
[M+H-H2O]+ 301.10380 165.8
[M+HCOO]- 363.10474 184.5
[M+CH3COO]- 377.12039 193.8
[M+Na-2H]- 339.08121 175.6
[M]+ 318.10599 165.4
[M]- 318.10709 165.4
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