CID 33550

Brn 1252232

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₂

SMILES

C1CCN(CC1)C2=C(C=C(C=C2)CC(=O)O)Cl

InChI

InChI=1S/C13H16ClNO2/c14-11-8-10(9-13(16)17)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)

InChIKey

XXIINSHWYFXOSI-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-piperidin-1-ylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 253.08696 Da
Monoisotopic Mass: 3.0
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]+	254.09424	155.7
[M+Na]+	276.07618	161.7
[M-H]-	252.07968	158.8
[M+NH4]+	271.12078	171.2
[M+K]+	292.05012	156.9
[M+H-H2O]+	236.08422	148.7
[M+HCOO]-	298.08516	168.3
[M+CH3COO]-	312.10081	190.2
[M+Na-2H]-	274.06163	157.8
[M]+	253.08641	153.2
[M]-	253.08751	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe