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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.073836	166.4
[M+Na]+	323.055778	176.5
[M-H]-	299.059284	170.4
[M+NH4]+	318.100383	181.7
[M+K]+	339.029718	169.6
[M+H-H2O]+	283.063820	158.1
[M+HCOO]-	345.064761	182.8
[M+CH3COO]-	359.080411	177.9
[M+Na-2H]-	321.041226	171.1
[M]+	300.06601142	170.6
[M]-	300.06710858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.