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

292
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 129.0
[M+Na]+ 163.072938 135.3
[M-H]- 139.076444 131.1
[M+NH4]+ 158.117543 151.7
[M+K]+ 179.046878 134.3
[M+H-H2O]+ 123.080980 124.8
[M+HCOO]- 185.081921 149.2
[M+CH3COO]- 199.097571 169.9
[M+Na-2H]- 161.058386 135.2
[M]+ 140.08317142 125.6
[M]- 140.08426858 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

literature stripe

Patent stripe

patents stripe