CID 86046

1-methylcyclohex-3-ene-1-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

301
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 129.0
[M+Na]+ 163.07294 135.3
[M-H]- 139.07644 131.1
[M+NH4]+ 158.11754 151.7
[M+K]+ 179.04688 134.3
[M+H-H2O]+ 123.08098 124.8
[M+HCOO]- 185.08192 149.2
[M+CH3COO]- 199.09757 169.9
[M+Na-2H]- 161.05839 135.2
[M]+ 140.08317 125.6
[M]- 140.08427 125.6
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

patents stripe