CID 86699

1-cyclohexenylacetic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
C1CCC(=CC1)CC(=O)O
InChI
InChI=1S/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,9,10)
InChIKey
KDFBPHXESBPHTK-UHFFFAOYSA-N
Compound name
2-(cyclohexen-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

363
Patents

140.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 129.1
[M+Na]+ 163.07294 134.4
[M-H]- 139.07644 130.8
[M+NH4]+ 158.11754 149.7
[M+K]+ 179.04688 133.2
[M+H-H2O]+ 123.08098 123.9
[M+HCOO]- 185.08192 149.3
[M+CH3COO]- 199.09757 170.3
[M+Na-2H]- 161.05839 134.1
[M]+ 140.08317 125.4
[M]- 140.08427 125.4
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

No patent data available for this compound.