CID 371773

Nsc646217

Structural Information

Molecular Formula
C13H20O4
SMILES
CCOC(=O)CC(C)C1(CCCCC1=O)C=O
InChI
InChI=1S/C13H20O4/c1-3-17-12(16)8-10(2)13(9-14)7-5-4-6-11(13)15/h9-10H,3-8H2,1-2H3
InChIKey
HOBCAXFJIUOXQJ-UHFFFAOYSA-N
Compound name
ethyl 3-(1-formyl-2-oxocyclohexyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 154.3
[M+Na]+ 263.12537 159.1
[M-H]- 239.12887 157.0
[M+NH4]+ 258.16997 173.6
[M+K]+ 279.09931 158.5
[M+H-H2O]+ 223.13341 149.3
[M+HCOO]- 285.13435 172.7
[M+CH3COO]- 299.15000 191.8
[M+Na-2H]- 261.11082 155.9
[M]+ 240.13560 154.6
[M]- 240.13670 154.6
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.