CID 3633180

5-[(4-methylphenyl)amino]-5-oxopentanoic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CC1=CC=C(C=C1)NC(=O)CCCC(=O)O

InChI

InChI=1S/C12H15NO3/c1-9-5-7-10(8-6-9)13-11(14)3-2-4-12(15)16/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)

InChIKey

YRPDUMZWXRBNJE-UHFFFAOYSA-N

Compound name

5-(4-methylanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 221.1052 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]+	222.112476	149.8
[M+Na]+	244.094418	155.5
[M-H]-	220.097924	151.8
[M+NH4]+	239.139023	167.0
[M+K]+	260.068358	153.3
[M+H-H2O]+	204.102460	143.4
[M+HCOO]-	266.103401	171.9
[M+CH3COO]-	280.119051	189.3
[M+Na-2H]-	242.079866	152.9
[M]+	221.10465142	150.0
[M]-	221.10574858	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe