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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.20056 162.8
[M+Na]+ 273.18250 164.5
[M-H]- 249.18600 166.3
[M+NH4]+ 268.22710 180.5
[M+K]+ 289.15644 162.1
[M+H-H2O]+ 233.19054 156.5
[M+HCOO]- 295.19148 176.3
[M+CH3COO]- 309.20713 192.9
[M+Na-2H]- 271.16795 162.2
[M]+ 250.19273 155.1
[M]- 250.19383 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe