CID 13199359

4-cyclohexyl-1-naphthaleneacetic acid

Structural Information

Molecular Formula

C₁₈H₂₀O₂

SMILES

C1CCC(CC1)C2=CC=C(C3=CC=CC=C23)CC(=O)O

InChI

InChI=1S/C18H20O2/c19-18(20)12-14-10-11-16(13-6-2-1-3-7-13)17-9-5-4-8-15(14)17/h4-5,8-11,13H,1-3,6-7,12H2,(H,19,20)

InChIKey

BPXITDRZRADOHD-UHFFFAOYSA-N

Compound name

2-(4-cyclohexylnaphthalen-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 268.14633 Da
Monoisotopic Mass: 5.2
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]+	269.153606	162.4
[M+Na]+	291.135548	166.8
[M-H]-	267.139054	167.4
[M+NH4]+	286.180153	178.5
[M+K]+	307.109488	162.0
[M+H-H2O]+	251.143590	154.7
[M+HCOO]-	313.144531	178.9
[M+CH3COO]-	327.160181	196.6
[M+Na-2H]-	289.120996	165.3
[M]+	268.14578142	157.6
[M]-	268.14687858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe