CID 766066

3'-methylglutaranilic acid

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

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

InChI

InChI=1S/C12H15NO3/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16)

InChIKey

MPKHVCFQBHNIHB-UHFFFAOYSA-N

Compound name

5-(3-methylanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
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]+	222.11248	149.8
[M+Na]+	244.09442	155.5
[M-H]-	220.09792	151.8
[M+NH4]+	239.13902	167.0
[M+K]+	260.06836	153.3
[M+H-H2O]+	204.10246	143.4
[M+HCOO]-	266.10340	171.9
[M+CH3COO]-	280.11905	189.3
[M+Na-2H]-	242.07987	152.9
[M]+	221.10465	150.0
[M]-	221.10575	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe