CID 566095

Methyl 2-(3-oxocyclohexyl)acetate

Structural Information

Molecular Formula
C9H14O3
SMILES
COC(=O)CC1CCCC(=O)C1
InChI
InChI=1S/C9H14O3/c1-12-9(11)6-7-3-2-4-8(10)5-7/h7H,2-6H2,1H3
InChIKey
XLWYQNLUACCYOT-UHFFFAOYSA-N
Compound name
methyl 2-(3-oxocyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

170.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10158 135.7
[M+Na]+ 193.08352 141.3
[M-H]- 169.08702 138.7
[M+NH4]+ 188.12812 156.0
[M+K]+ 209.05746 140.9
[M+H-H2O]+ 153.09156 130.3
[M+HCOO]- 215.09250 156.1
[M+CH3COO]- 229.10815 178.1
[M+Na-2H]- 191.06897 139.2
[M]+ 170.09375 134.0
[M]- 170.09485 134.0
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