CID 53436419

Einecs 295-556-6

Structural Information

Molecular Formula
C13H16O3
SMILES
C=CCC(=CCC1CC(=O)OC1=O)CC=C
InChI
InChI=1S/C13H16O3/c1-3-5-10(6-4-2)7-8-11-9-12(14)16-13(11)15/h3-4,7,11H,1-2,5-6,8-9H2
InChIKey
QUCDJSNYZJGWIA-UHFFFAOYSA-N
Compound name
3-(3-prop-2-enylhexa-2,5-dienyl)oxolane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 150.3
[M+Na]+ 243.09916 157.0
[M-H]- 219.10266 153.8
[M+NH4]+ 238.14376 169.2
[M+K]+ 259.07310 154.4
[M+H-H2O]+ 203.10720 145.2
[M+HCOO]- 265.10814 171.0
[M+CH3COO]- 279.12379 188.5
[M+Na-2H]- 241.08461 150.8
[M]+ 220.10939 150.9
[M]- 220.11049 150.9
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.