CID 226643

Methyl 4-oxocyclohexanecarboxylate

Structural Information

Molecular Formula
C8H12O3
SMILES
COC(=O)C1CCC(=O)CC1
InChI
InChI=1S/C8H12O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6H,2-5H2,1H3
InChIKey
BLYKGTCYDJZLFB-UHFFFAOYSA-N
Compound name
methyl 4-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

585
Patents

156.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 131.1
[M+Na]+ 179.067858 137.1
[M-H]- 155.071364 134.3
[M+NH4]+ 174.112463 151.9
[M+K]+ 195.041798 137.0
[M+H-H2O]+ 139.075900 125.9
[M+HCOO]- 201.076841 151.7
[M+CH3COO]- 215.092491 175.0
[M+Na-2H]- 177.053306 135.1
[M]+ 156.07809142 129.0
[M]- 156.07918858 129.0
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