CID 135467710

2-chloro-5(6)-iodo-6(5)-nitrobenzimidazole

Structural Information

Molecular Formula
C7H3ClIN3O2
SMILES
C1=C2C(=CC(=C1[N+](=O)[O-])I)N=C(N2)Cl
InChI
InChI=1S/C7H3ClIN3O2/c8-7-10-4-1-3(9)6(12(13)14)2-5(4)11-7/h1-2H,(H,10,11)
InChIKey
DQODIHNTPWKHCB-UHFFFAOYSA-N
Compound name
2-chloro-5-iodo-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

322.89584 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.90312 145.8
[M+Na]+ 345.88506 150.0
[M-H]- 321.88856 140.6
[M+NH4]+ 340.92966 159.4
[M+K]+ 361.85900 147.3
[M+H-H2O]+ 305.89310 140.8
[M+HCOO]- 367.89404 160.2
[M+CH3COO]- 381.90969 185.3
[M+Na-2H]- 343.87051 142.8
[M]+ 322.89529 144.3
[M]- 322.89639 144.3
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