CID 14518401

5-(chloromethyl)-2-methyl-1h-1,3-benzodiazole hydrochloride

Structural Information

Molecular Formula
C9H9ClN2
SMILES
CC1=NC2=C(N1)C=C(C=C2)CCl
InChI
InChI=1S/C9H9ClN2/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h2-4H,5H2,1H3,(H,11,12)
InChIKey
RFDJVOPPFGOKCM-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-2-methyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.04543 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052706 134.8
[M+Na]+ 203.034648 146.9
[M-H]- 179.038154 135.9
[M+NH4]+ 198.079253 155.8
[M+K]+ 219.008588 141.2
[M+H-H2O]+ 163.042690 128.8
[M+HCOO]- 225.043631 152.6
[M+CH3COO]- 239.059281 148.7
[M+Na-2H]- 201.020096 142.0
[M]+ 180.04488142 137.4
[M]- 180.04597858 137.4
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

patents stripe