CID 55961

89427-23-6

Structural Information

Molecular Formula
C9H5ClF3N3O2
SMILES
CC1=C(C=C2C(=C1[N+](=O)[O-])N=C(N2)C(F)(F)F)Cl
InChI
InChI=1S/C9H5ClF3N3O2/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
QRSPFIGONKAPND-UHFFFAOYSA-N
Compound name
6-chloro-5-methyl-4-nitro-2-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.00223 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.00951 150.1
[M+Na]+ 301.99145 162.4
[M-H]- 277.99495 148.3
[M+NH4]+ 297.03605 166.5
[M+K]+ 317.96539 152.6
[M+H-H2O]+ 261.99949 146.9
[M+HCOO]- 324.00043 164.3
[M+CH3COO]- 338.01608 188.7
[M+Na-2H]- 299.97690 157.4
[M]+ 279.00168 148.5
[M]- 279.00278 148.5
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.