CID 198652

Benzimidazole, 6-chloro-4,7-dinitro-5-methyl-2-(trifluoromethyl)-

Structural Information

Molecular Formula
C9H4ClF3N4O4
SMILES
CC1=C(C2=C(C(=C1Cl)[N+](=O)[O-])N=C(N2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C9H4ClF3N4O4/c1-2-3(10)7(17(20)21)5-4(6(2)16(18)19)14-8(15-5)9(11,12)13/h1H3,(H,14,15)
InChIKey
YPLUNPZVGFKOEU-UHFFFAOYSA-N
Compound name
5-chloro-6-methyl-4,7-dinitro-2-(trifluoromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.9873 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.99458 159.4
[M+Na]+ 346.97652 169.6
[M-H]- 322.98002 157.8
[M+NH4]+ 342.02112 172.3
[M+K]+ 362.95046 156.6
[M+H-H2O]+ 306.98456 160.6
[M+HCOO]- 368.98550 173.9
[M+CH3COO]- 383.00115 192.0
[M+Na-2H]- 344.96197 168.5
[M]+ 323.98675 156.2
[M]- 323.98785 156.2
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.