CID 21662328

3-((1r,4r)-4-ethylcyclohexyl)propanoic acid

Structural Information

Molecular Formula
C11H20O2
SMILES
CCC1CCC(CC1)CCC(=O)O
InChI
InChI=1S/C11H20O2/c1-2-9-3-5-10(6-4-9)7-8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChIKey
PKZPCVLZVDCNKZ-UHFFFAOYSA-N
Compound name
3-(4-ethylcyclohexyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

184.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.153606 144.2
[M+Na]+ 207.135548 148.2
[M-H]- 183.139054 145.3
[M+NH4]+ 202.180153 163.3
[M+K]+ 223.109488 146.4
[M+H-H2O]+ 167.143590 138.7
[M+HCOO]- 229.144531 161.9
[M+CH3COO]- 243.160181 181.0
[M+Na-2H]- 205.120996 145.9
[M]+ 184.14578142 140.6
[M]- 184.14687858 140.6
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