CID 373310

Nsc649456

Structural Information

Molecular Formula
C13H20O4
SMILES
COC(=O)CC(=O)C(CCOCC=C)CC=C
InChI
InChI=1S/C13H20O4/c1-4-6-11(7-9-17-8-5-2)12(14)10-13(15)16-3/h4-5,11H,1-2,6-10H2,3H3
InChIKey
NYICBDVKJQJALA-UHFFFAOYSA-N
Compound name
methyl 3-oxo-4-(2-prop-2-enoxyethyl)hept-6-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 157.1
[M+Na]+ 263.12537 162.0
[M-H]- 239.12887 156.5
[M+NH4]+ 258.16997 174.5
[M+K]+ 279.09931 160.8
[M+H-H2O]+ 223.13341 151.5
[M+HCOO]- 285.13435 177.5
[M+CH3COO]- 299.15000 194.4
[M+Na-2H]- 261.11082 157.0
[M]+ 240.13560 162.2
[M]- 240.13670 162.2
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.