CID 20350

4-methyl-3-cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1=CCC(CC1)C(=O)O
InChI
InChI=1S/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3,(H,9,10)
InChIKey
OYOQOLNBTPTFEM-UHFFFAOYSA-N
Compound name
4-methylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

995
Patents

140.08372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 128.3
[M+Na]+ 163.07294 134.6
[M-H]- 139.07644 130.4
[M+NH4]+ 158.11754 149.2
[M+K]+ 179.04688 133.4
[M+H-H2O]+ 123.08098 123.4
[M+HCOO]- 185.08192 148.4
[M+CH3COO]- 199.09757 171.5
[M+Na-2H]- 161.05839 132.7
[M]+ 140.08317 125.0
[M]- 140.08427 125.0
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