CID 206839

28745-04-2

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CC(C1=CCC(CC1)C2(CCCCC2)C)C(=O)O

InChI

InChI=1S/C16H26O2/c1-12(15(17)18)13-6-8-14(9-7-13)16(2)10-4-3-5-11-16/h6,12,14H,3-5,7-11H2,1-2H3,(H,17,18)

InChIKey

GXIUHWXMPMLDHG-UHFFFAOYSA-N

Compound name

2-[4-(1-methylcyclohexyl)cyclohexen-1-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.19328 Da
Monoisotopic Mass: 4.9
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]+	251.200556	162.8
[M+Na]+	273.182498	164.5
[M-H]-	249.186004	166.3
[M+NH4]+	268.227103	180.5
[M+K]+	289.156438	162.1
[M+H-H2O]+	233.190540	156.5
[M+HCOO]-	295.191481	176.3
[M+CH3COO]-	309.207131	192.9
[M+Na-2H]-	271.167946	162.2
[M]+	250.19273142	155.1
[M]-	250.19382858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe