CID 16285

2045-21-8

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

CCN(CCCl)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C11H14ClNO2/c1-2-13(8-7-12)10-5-3-9(4-6-10)11(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)

InChIKey

ULODYZDCGAFRDQ-UHFFFAOYSA-N

Compound name

4-[2-chloroethyl(ethyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 227.0713 Da
Monoisotopic Mass: 2.5
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]+	228.078576	148.7
[M+Na]+	250.060518	155.8
[M-H]-	226.064024	152.2
[M+NH4]+	245.105123	167.4
[M+K]+	266.034458	152.7
[M+H-H2O]+	210.068560	143.3
[M+HCOO]-	272.069501	167.8
[M+CH3COO]-	286.085151	192.0
[M+Na-2H]-	248.045966	152.5
[M]+	227.07075142	151.9
[M]-	227.07184858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe