CID 112036

Methyl 3-(2-oxocyclohexyl)propanoate

Structural Information

Molecular Formula
C10H16O3
SMILES
COC(=O)CCC1CCCCC1=O
InChI
InChI=1S/C10H16O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h8H,2-7H2,1H3
InChIKey
NYUXNQYPEPSSAT-UHFFFAOYSA-N
Compound name
methyl 3-(2-oxocyclohexyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

30
Patents

184.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 140.4
[M+Na]+ 207.099158 145.5
[M-H]- 183.102664 143.2
[M+NH4]+ 202.143763 160.1
[M+K]+ 223.073098 144.9
[M+H-H2O]+ 167.107200 134.8
[M+HCOO]- 229.108141 160.4
[M+CH3COO]- 243.123791 181.1
[M+Na-2H]- 205.084606 143.3
[M]+ 184.10939142 139.0
[M]- 184.11048858 139.0
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