CID 70744

1-methylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C8H14O2
SMILES
CC1(CCCCC1)C(=O)O
InChI
InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
InChIKey
REHQLKUNRPCYEW-UHFFFAOYSA-N
Compound name
1-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

3810
Patents

142.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 131.0
[M+Na]+ 165.088598 136.3
[M-H]- 141.092104 132.8
[M+NH4]+ 160.133203 153.5
[M+K]+ 181.062538 135.5
[M+H-H2O]+ 125.096640 126.8
[M+HCOO]- 187.097581 149.7
[M+CH3COO]- 201.113231 170.3
[M+Na-2H]- 163.074046 136.2
[M]+ 142.09883142 126.2
[M]- 142.09992858 126.2
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