CID 79216

3-ethoxy-2-cyclohexen-1-one

Structural Information

Molecular Formula
C8H12O2
SMILES
CCOC1=CC(=O)CCC1
InChI
InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3
InChIKey
JWCFJPLIRVYENQ-UHFFFAOYSA-N
Compound name
3-ethoxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

744
Patents

140.08372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 127.2
[M+Na]+ 163.07294 134.2
[M-H]- 139.07644 130.7
[M+NH4]+ 158.11754 149.0
[M+K]+ 179.04688 133.5
[M+H-H2O]+ 123.08098 122.0
[M+HCOO]- 185.08192 149.9
[M+CH3COO]- 199.09757 173.3
[M+Na-2H]- 161.05839 133.4
[M]+ 140.08317 126.5
[M]- 140.08427 126.5
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

No patent data available for this compound.