CID 9543536

6-(phenylcarbamoyl)hexanoic acid

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

C1=CC=C(C=C1)NC(=O)CCCCCC(=O)O

InChI

InChI=1S/C13H17NO3/c15-12(9-5-2-6-10-13(16)17)14-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)(H,16,17)

InChIKey

DTZWAOUERANOLX-UHFFFAOYSA-N

Compound name

7-anilino-7-oxoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 235.12085 Da
Monoisotopic Mass: 1.9
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]+	236.12813	154.8
[M+Na]+	258.11007	159.1
[M-H]-	234.11357	156.3
[M+NH4]+	253.15467	171.1
[M+K]+	274.08401	156.6
[M+H-H2O]+	218.11811	147.9
[M+HCOO]-	280.11905	176.6
[M+CH3COO]-	294.13470	191.1
[M+Na-2H]-	256.09552	158.1
[M]+	235.12030	155.0
[M]-	235.12140	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe