CID 55962

89427-24-7

Structural Information

Molecular Formula
C9H5BrF3N3O2
SMILES
CC1=C(C=C2C(=C1[N+](=O)[O-])N=C(N2)C(F)(F)F)Br
InChI
InChI=1S/C9H5BrF3N3O2/c1-3-4(10)2-5-6(7(3)16(17)18)15-8(14-5)9(11,12)13/h2H,1H3,(H,14,15)
InChIKey
YUYRQXBFESASPO-UHFFFAOYSA-N
Compound name
6-bromo-5-methyl-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.95172 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.95900 160.6
[M+Na]+ 345.94094 175.1
[M-H]- 321.94444 162.1
[M+NH4]+ 340.98554 178.2
[M+K]+ 361.91488 158.4
[M+H-H2O]+ 305.94898 162.2
[M+HCOO]- 367.94992 177.3
[M+CH3COO]- 381.96557 194.6
[M+Na-2H]- 343.92639 168.7
[M]+ 322.95117 176.1
[M]- 322.95227 176.1
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

No patent data available for this compound.