CID 52908083

Ethyl 2-(chloromethyl)-1-ethyl-1h-1,3-benzodiazole-5-carboxylate

Structural Information

Molecular Formula
C13H15ClN2O2
SMILES
CCN1C2=C(C=C(C=C2)C(=O)OCC)N=C1CCl
InChI
InChI=1S/C13H15ClN2O2/c1-3-16-11-6-5-9(13(17)18-4-2)7-10(11)15-12(16)8-14/h5-7H,3-4,8H2,1-2H3
InChIKey
PXRVOZHNWNUYRD-UHFFFAOYSA-N
Compound name
ethyl 2-(chloromethyl)-1-ethylbenzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0822 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08948 158.2
[M+Na]+ 289.07142 169.8
[M-H]- 265.07492 160.7
[M+NH4]+ 284.11602 176.6
[M+K]+ 305.04536 165.0
[M+H-H2O]+ 249.07946 151.4
[M+HCOO]- 311.08040 175.8
[M+CH3COO]- 325.09605 196.3
[M+Na-2H]- 287.05687 162.0
[M]+ 266.08165 166.1
[M]- 266.08275 166.1
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

No patent data available for this compound.