CID 3041937

Tai-401

Structural Information

Molecular Formula

C₁₉H₂₆O₂

SMILES

C1CCC(CC1)C2=CC=C(C=C2)C3(CCCCC3)C(=O)O

InChI

InChI=1S/C19H26O2/c20-18(21)19(13-5-2-6-14-19)17-11-9-16(10-12-17)15-7-3-1-4-8-15/h9-12,15H,1-8,13-14H2,(H,20,21)

InChIKey

KSJWNZUPXZPLRJ-UHFFFAOYSA-N

Compound name

1-(4-cyclohexylphenyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 286.19327 Da
Monoisotopic Mass: 5.9
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]+	287.200546	171.7
[M+Na]+	309.182488	172.6
[M-H]-	285.185994	177.8
[M+NH4]+	304.227093	187.2
[M+K]+	325.156428	168.6
[M+H-H2O]+	269.190530	163.3
[M+HCOO]-	331.191471	185.1
[M+CH3COO]-	345.207121	197.4
[M+Na-2H]-	307.167936	171.9
[M]+	286.19272142	161.5
[M]-	286.19381858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe