CID 841793

4-[(2,6-dimethylphenyl)carbamoyl]butanoic acid

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

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

InChI

InChI=1S/C13H17NO3/c1-9-5-3-6-10(2)13(9)14-11(15)7-4-8-12(16)17/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)(H,16,17)

InChIKey

KKGRORPLWTWVBN-UHFFFAOYSA-N

Compound name

5-(2,6-dimethylanilino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 235.12085 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]+	236.128126	153.8
[M+Na]+	258.110068	160.0
[M-H]-	234.113574	156.1
[M+NH4]+	253.154673	170.8
[M+K]+	274.084008	157.6
[M+H-H2O]+	218.118110	147.5
[M+HCOO]-	280.119051	175.6
[M+CH3COO]-	294.134701	193.5
[M+Na-2H]-	256.095516	155.8
[M]+	235.12030142	154.8
[M]-	235.12139858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe