CID 13580603

2-(1h-benzimidazol-2-yl)ethyl 4-chlorobenzoate

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
C1=CC=C2C(=C1)NC(=N2)CCOC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN2O2/c17-12-7-5-11(6-8-12)16(20)21-10-9-15-18-13-3-1-2-4-14(13)19-15/h1-8H,9-10H2,(H,18,19)
InChIKey
ZREYSAAUCNAYDU-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-yl)ethyl 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06656 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07384 166.4
[M+Na]+ 323.05578 176.5
[M-H]- 299.05928 170.4
[M+NH4]+ 318.10038 181.7
[M+K]+ 339.02972 169.6
[M+H-H2O]+ 283.06382 158.1
[M+HCOO]- 345.06476 182.8
[M+CH3COO]- 359.08041 177.9
[M+Na-2H]- 321.04123 171.1
[M]+ 300.06601 170.6
[M]- 300.06711 170.6
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.