CID 495325

Nsc649986

Structural Information

Molecular Formula
C19H22O5
SMILES
CC1C(C2C1C(=O)C(=C(C2=O)OC)C)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H22O5/c1-9-14(11-6-7-12(22-3)13(8-11)23-4)16-15(9)17(20)10(2)19(24-5)18(16)21/h6-9,14-16H,1-5H3
InChIKey
MWPBTBVKSUTUTJ-UHFFFAOYSA-N
Compound name
8-(3,4-dimethoxyphenyl)-3-methoxy-4,7-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.14673 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 170.7
[M+Na]+ 353.13595 179.1
[M-H]- 329.13945 178.8
[M+NH4]+ 348.18055 180.3
[M+K]+ 369.10989 180.1
[M+H-H2O]+ 313.14399 158.6
[M+HCOO]- 375.14493 189.5
[M+CH3COO]- 389.16058 218.4
[M+Na-2H]- 351.12140 170.4
[M]+ 330.14618 185.8
[M]- 330.14728 185.8
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.