CID 22421109

Methyl 4-acetylcyclohexanecarboxylate

Structural Information

Molecular Formula
C10H16O3
SMILES
CC(=O)C1CCC(CC1)C(=O)OC
InChI
InChI=1S/C10H16O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h8-9H,3-6H2,1-2H3
InChIKey
FVKWOWXKTBIIJU-UHFFFAOYSA-N
Compound name
methyl 4-acetylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

184.10994 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.11722 140.3
[M+Na]+ 207.09916 145.2
[M-H]- 183.10266 143.2
[M+NH4]+ 202.14376 159.9
[M+K]+ 223.07310 145.1
[M+H-H2O]+ 167.10720 134.8
[M+HCOO]- 229.10814 159.3
[M+CH3COO]- 243.12379 182.0
[M+Na-2H]- 205.08461 142.0
[M]+ 184.10939 138.3
[M]- 184.11049 138.3
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