CID 69702

3-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
C1CCC(CC1)CCC(=O)O
InChI
InChI=1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)
InChIKey
HJZLEGIHUQOJBA-UHFFFAOYSA-N
Compound name
3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

4297
Patents

156.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 135.8
[M+Na]+ 179.10426 139.6
[M-H]- 155.10776 136.9
[M+NH4]+ 174.14886 155.6
[M+K]+ 195.07820 138.4
[M+H-H2O]+ 139.11230 130.4
[M+HCOO]- 201.11324 154.1
[M+CH3COO]- 215.12889 173.8
[M+Na-2H]- 177.08971 139.2
[M]+ 156.11449 131.0
[M]- 156.11559 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe