CID 345166

2-chloromethyl-6-nitro-1h-benzoimidazole

Structural Information

Molecular Formula
C8H6ClN3O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)CCl
InChI
InChI=1S/C8H6ClN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11)
InChIKey
ZGYRZVYKZIVFSP-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-nitro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

211.01485 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.02213 139.4
[M+Na]+ 234.00407 149.8
[M-H]- 210.00757 140.6
[M+NH4]+ 229.04867 157.8
[M+K]+ 249.97801 141.0
[M+H-H2O]+ 194.01211 137.8
[M+HCOO]- 256.01305 158.6
[M+CH3COO]- 270.02870 175.6
[M+Na-2H]- 231.98952 148.7
[M]+ 211.01430 140.3
[M]- 211.01540 140.3
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