CID 20350

4-methylcyclohex-3-ene-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

917
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 128.9
[M+Na]+ 163.07294 139.9
[M+NH4]+ 158.11754 137.3
[M+K]+ 179.04688 134.7
[M-H]- 139.07644 130.1
[M+Na-2H]- 161.05839 133.9
[M]+ 140.08317 130.6
[M]- 140.08427 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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