CID 12858703

Deesterified lactam

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

C1CCNC(C1)C(C2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C13H17NO3/c15-10-6-4-9(5-7-10)12(13(16)17)11-3-1-2-8-14-11/h4-7,11-12,14-15H,1-3,8H2,(H,16,17)

InChIKey

RONUHFNRYTWMCI-UHFFFAOYSA-N

Compound name

2-(4-hydroxyphenyl)-2-piperidin-2-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 235.12085 Da
Monoisotopic Mass: -2.8
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	153.9
[M+Na]+	258.11007	157.0
[M-H]-	234.11357	154.2
[M+NH4]+	253.15467	167.4
[M+K]+	274.08401	153.3
[M+H-H2O]+	218.11811	146.7
[M+HCOO]-	280.11905	167.3
[M+CH3COO]-	294.13470	183.5
[M+Na-2H]-	256.09552	155.1
[M]+	235.12030	146.1
[M]-	235.12140	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe