CID 99816

2-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C1CCCCC1)C(=O)O
InChI
InChI=1S/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)
InChIKey
VRLUSLNMNQAPOH-UHFFFAOYSA-N
Compound name
2-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1528
Patents

156.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 135.9
[M+Na]+ 179.104258 139.5
[M-H]- 155.107764 137.1
[M+NH4]+ 174.148863 155.7
[M+K]+ 195.078198 138.7
[M+H-H2O]+ 139.112300 130.6
[M+HCOO]- 201.113241 153.2
[M+CH3COO]- 215.128891 174.7
[M+Na-2H]- 177.089706 138.1
[M]+ 156.11449142 130.5
[M]- 156.11558858 130.5
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