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

333
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

literature stripe

Patent stripe

patents stripe