CID 675566

4-oxo-4-(p-tolylamino)butanoic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

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

InChI

InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

InChIKey

OHHAQFFMXQEGMP-UHFFFAOYSA-N

Compound name

4-(4-methylanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 23
Patents: 207.08954 Da
Monoisotopic Mass: 1.1
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]+	208.096816	145.1
[M+Na]+	230.078758	151.3
[M-H]-	206.082264	147.4
[M+NH4]+	225.123363	162.9
[M+K]+	246.052698	149.3
[M+H-H2O]+	190.086800	138.9
[M+HCOO]-	252.087741	167.6
[M+CH3COO]-	266.103391	186.2
[M+Na-2H]-	228.064206	148.8
[M]+	207.08899142	145.0
[M]-	207.09008858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe