CID 693363

37600-45-6

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

CC1=CC=CC=C1NC(=O)CCC(=O)O

InChI

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

InChIKey

JGLMJUORSRRINV-UHFFFAOYSA-N

Compound name

4-(2-methylanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 4
Patents: 207.08954 Da
Monoisotopic Mass: 0.3
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]+	208.09682	146.0
[M+Na]+	230.07876	156.0
[M+NH4]+	225.12336	152.4
[M+K]+	246.05270	151.4
[M-H]-	206.08226	146.6
[M+Na-2H]-	228.06421	150.7
[M]+	207.08899	147.2
[M]-	207.09009	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe