CID 4150545

3584-84-7

Structural Information

Molecular Formula
C8H4Cl3N3O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H4Cl3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)
InChIKey
NBBNANCVRJOGDU-UHFFFAOYSA-N
Compound name
6-nitro-2-(trichloromethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

278.93692 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.94420 155.9
[M+Na]+ 301.92614 165.8
[M-H]- 277.92964 155.0
[M+NH4]+ 296.97074 171.6
[M+K]+ 317.90008 156.3
[M+H-H2O]+ 261.93418 155.4
[M+HCOO]- 323.93512 162.3
[M+CH3COO]- 337.95077 185.5
[M+Na-2H]- 299.91159 163.4
[M]+ 278.93637 157.0
[M]- 278.93747 157.0
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

patents stripe