CID 275464

2-chloro-5,6-dimethyl-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C9H9ClN2
SMILES
CC1=CC2=C(C=C1C)N=C(N2)Cl
InChI
InChI=1S/C9H9ClN2/c1-5-3-7-8(4-6(5)2)12-9(10)11-7/h3-4H,1-2H3,(H,11,12)
InChIKey
LTWREDHXPZYJOA-UHFFFAOYSA-N
Compound name
2-chloro-5,6-dimethyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

180.04543 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.052706 134.8
[M+Na]+ 203.034648 147.9
[M-H]- 179.038154 136.3
[M+NH4]+ 198.079253 156.1
[M+K]+ 219.008588 142.1
[M+H-H2O]+ 163.042690 129.1
[M+HCOO]- 225.043631 152.6
[M+CH3COO]- 239.059281 149.1
[M+Na-2H]- 201.020096 141.3
[M]+ 180.04488142 137.8
[M]- 180.04597858 137.8
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

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