CID 158659

Schembl119525

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O₂

SMILES

C1=CC(=CC=C1C(=O)NCOCCC#N)Cl

InChI

InChI=1S/C11H11ClN2O2/c12-10-4-2-9(3-5-10)11(15)14-8-16-7-1-6-13/h2-5H,1,7-8H2,(H,14,15)

InChIKey

VLBZAQJMGULJIU-UHFFFAOYSA-N

Compound name

4-chloro-N-(2-cyanoethoxymethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 530
Patents: 238.0509 Da
Monoisotopic Mass: 1.5
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]+	239.058176	152.1
[M+Na]+	261.040118	161.7
[M-H]-	237.043624	155.1
[M+NH4]+	256.084723	168.5
[M+K]+	277.014058	157.2
[M+H-H2O]+	221.048160	140.1
[M+HCOO]-	283.049101	168.9
[M+CH3COO]-	297.064751	202.9
[M+Na-2H]-	259.025566	156.6
[M]+	238.05035142	150.4
[M]-	238.05144858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe