CID 373321

Nsc649465

Structural Information

Molecular Formula
C12H20O4
SMILES
CC(=O)C(CCCCOCC=C)C(=O)OC
InChI
InChI=1S/C12H20O4/c1-4-8-16-9-6-5-7-11(10(2)13)12(14)15-3/h4,11H,1,5-9H2,2-3H3
InChIKey
LQRAQSLICHLSBO-UHFFFAOYSA-N
Compound name
methyl 2-acetyl-6-prop-2-enoxyhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.13615 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 154.3
[M+Na]+ 251.12537 159.3
[M-H]- 227.12887 153.8
[M+NH4]+ 246.16997 172.2
[M+K]+ 267.09931 159.0
[M+H-H2O]+ 211.13341 148.7
[M+HCOO]- 273.13435 174.8
[M+CH3COO]- 287.15000 192.3
[M+Na-2H]- 249.11082 154.6
[M]+ 228.13560 159.6
[M]- 228.13670 159.6
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.