CID 139597704

Dtxsid401029489

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

0
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

No patent data available for this compound.