CID 68930012

Ethyl 5-oxooxepane-4-carboxylate

Structural Information

Molecular Formula
C9H14O4
SMILES
CCOC(=O)C1CCOCCC1=O
InChI
InChI=1S/C9H14O4/c1-2-13-9(11)7-3-5-12-6-4-8(7)10/h7H,2-6H2,1H3
InChIKey
FTRZAHWLSIAJSW-UHFFFAOYSA-N
Compound name
ethyl 5-oxooxepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

186.0892 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 132.0
[M+Na]+ 209.07842 135.5
[M-H]- 185.08192 136.6
[M+NH4]+ 204.12302 148.9
[M+K]+ 225.05236 141.0
[M+H-H2O]+ 169.08646 127.2
[M+HCOO]- 231.08740 150.9
[M+CH3COO]- 245.10305 182.0
[M+Na-2H]- 207.06387 136.5
[M]+ 186.08865 129.1
[M]- 186.08975 129.1
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