CID 3050886

67170-48-3

Structural Information

Molecular Formula
C15H14O4
SMILES
C=CCC1(C(=O)OC2=CC=CC=C2OC1=O)CC=C
InChI
InChI=1S/C15H14O4/c1-3-9-15(10-4-2)13(16)18-11-7-5-6-8-12(11)19-14(15)17/h3-8H,1-2,9-10H2
InChIKey
NUXWXDSNTQOJMI-UHFFFAOYSA-N
Compound name
3,3-bis(prop-2-enyl)-1,5-benzodioxepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0892 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.096476 150.6
[M+Na]+ 281.078418 158.0
[M-H]- 257.081924 157.6
[M+NH4]+ 276.123023 167.0
[M+K]+ 297.052358 160.3
[M+H-H2O]+ 241.086460 146.0
[M+HCOO]- 303.087401 169.3
[M+CH3COO]- 317.103051 196.8
[M+Na-2H]- 279.063866 157.6
[M]+ 258.08865142 151.0
[M]- 258.08974858 151.0
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.