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]+ 259.09648 150.6
[M+Na]+ 281.07842 158.0
[M-H]- 257.08192 157.6
[M+NH4]+ 276.12302 167.0
[M+K]+ 297.05236 160.3
[M+H-H2O]+ 241.08646 146.0
[M+HCOO]- 303.08740 169.3
[M+CH3COO]- 317.10305 196.8
[M+Na-2H]- 279.06387 157.6
[M]+ 258.08865 151.0
[M]- 258.08975 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.