CID 4140977

Ethyl 4-[(4-chlorophenyl)amino]butanoate

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

CCOC(=O)CCCNC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H16ClNO2/c1-2-16-12(15)4-3-9-14-11-7-5-10(13)6-8-11/h5-8,14H,2-4,9H2,1H3

InChIKey

TXVBLNBZPIPGKG-UHFFFAOYSA-N

Compound name

ethyl 4-(4-chloroanilino)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 241.08696 Da
Monoisotopic Mass: 3.1
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]+	242.094236	153.5
[M+Na]+	264.076178	160.5
[M-H]-	240.079684	156.7
[M+NH4]+	259.120783	171.8
[M+K]+	280.050118	156.7
[M+H-H2O]+	224.084220	147.8
[M+HCOO]-	286.085161	173.2
[M+CH3COO]-	300.100811	193.5
[M+Na-2H]-	262.061626	157.9
[M]+	241.08641142	157.6
[M]-	241.08750858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe