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

33
Patents

170.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 135.7
[M+Na]+ 193.083518 141.3
[M-H]- 169.087024 138.7
[M+NH4]+ 188.128123 156.0
[M+K]+ 209.057458 140.9
[M+H-H2O]+ 153.091560 130.3
[M+HCOO]- 215.092501 156.1
[M+CH3COO]- 229.108151 178.1
[M+Na-2H]- 191.068966 139.2
[M]+ 170.09375142 134.0
[M]- 170.09484858 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