CID 114490

3-methylcyclohexanecarboxylic acid

Structural Information

Molecular Formula
C8H14O2
SMILES
CC1CCCC(C1)C(=O)O
InChI
InChI=1S/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey
CIFSKZDQGRCLBN-UHFFFAOYSA-N
Compound name
3-methylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

710
Patents

142.09938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.106656 130.4
[M+Na]+ 165.088598 135.6
[M-H]- 141.092104 132.1
[M+NH4]+ 160.133203 151.1
[M+K]+ 181.062538 134.7
[M+H-H2O]+ 125.096640 125.5
[M+HCOO]- 187.097581 149.0
[M+CH3COO]- 201.113231 171.9
[M+Na-2H]- 163.074046 133.7
[M]+ 142.09883142 125.6
[M]- 142.09992858 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