CID 62738341

645408-49-7

Structural Information

Molecular Formula

C₁₅H₂₀O₂

SMILES

CC1=CC=C(C=C1)CC2(CCCCC2)C(=O)O

InChI

InChI=1S/C15H20O2/c1-12-5-7-13(8-6-12)11-15(14(16)17)9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3,(H,16,17)

InChIKey

QTNOPCLVDCSKQY-UHFFFAOYSA-N

Compound name

1-[(4-methylphenyl)methyl]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.14633 Da
Monoisotopic Mass: 4.0
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]+	233.153606	155.1
[M+Na]+	255.135548	159.6
[M-H]-	231.139054	159.6
[M+NH4]+	250.180153	173.8
[M+K]+	271.109488	156.5
[M+H-H2O]+	215.143590	148.7
[M+HCOO]-	277.144531	173.0
[M+CH3COO]-	291.160181	188.2
[M+Na-2H]-	253.120996	158.3
[M]+	232.14578142	150.6
[M]-	232.14687858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe