CID 12216288

2-(2-chloroethyl)-1h-1,3-benzodiazole hydrochloride

Structural Information

Molecular Formula
C9H9ClN2
SMILES
C1=CC=C2C(=C1)NC(=N2)CCCl
InChI
InChI=1S/C9H9ClN2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)
InChIKey
TUGGOLWUZCCVBF-UHFFFAOYSA-N
Compound name
2-(2-chloroethyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

180.04543 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05271 134.7
[M+Na]+ 203.03465 145.8
[M-H]- 179.03815 135.4
[M+NH4]+ 198.07925 155.3
[M+K]+ 219.00859 140.1
[M+H-H2O]+ 163.04269 128.3
[M+HCOO]- 225.04363 152.5
[M+CH3COO]- 239.05928 148.3
[M+Na-2H]- 201.02010 142.7
[M]+ 180.04488 136.9
[M]- 180.04598 136.9
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