CID 87407

18018-33-2

Structural Information

Molecular Formula
C11H10F3N3O2
SMILES
CCN1C(=NC2=C1C=C(C(=C2)C(F)(F)F)[N+](=O)[O-])C
InChI
InChI=1S/C11H10F3N3O2/c1-3-16-6(2)15-8-4-7(11(12,13)14)9(17(18)19)5-10(8)16/h4-5H,3H2,1-2H3
InChIKey
LAODWIJWEKBHTP-UHFFFAOYSA-N
Compound name
1-ethyl-2-methyl-6-nitro-5-(trifluoromethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.0725 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07978 153.7
[M+Na]+ 296.06172 165.3
[M-H]- 272.06522 153.5
[M+NH4]+ 291.10632 170.3
[M+K]+ 312.03566 157.3
[M+H-H2O]+ 256.06976 149.3
[M+HCOO]- 318.07070 173.4
[M+CH3COO]- 332.08635 193.6
[M+Na-2H]- 294.04717 160.9
[M]+ 273.07195 152.6
[M]- 273.07305 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe