CID 14221153

Ethyl 2-(5,6-dimethyl-1h-1,3-benzodiazol-2-yl)acetate

Structural Information

Molecular Formula
C13H16N2O2
SMILES
CCOC(=O)CC1=NC2=C(N1)C=C(C(=C2)C)C
InChI
InChI=1S/C13H16N2O2/c1-4-17-13(16)7-12-14-10-5-8(2)9(3)6-11(10)15-12/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKey
HJEFOTGDLMGZFW-UHFFFAOYSA-N
Compound name
ethyl 2-(5,6-dimethyl-1H-benzimidazol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

232.12119 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.128466 152.5
[M+Na]+ 255.110408 163.0
[M-H]- 231.113914 154.0
[M+NH4]+ 250.155013 170.8
[M+K]+ 271.084348 159.1
[M+H-H2O]+ 215.118450 145.7
[M+HCOO]- 277.119391 173.4
[M+CH3COO]- 291.135041 190.1
[M+Na-2H]- 253.095856 156.3
[M]+ 232.12064142 156.7
[M]- 232.12173858 156.7
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