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]+ 331.154006 170.7
[M+Na]+ 353.135948 179.1
[M-H]- 329.139454 178.8
[M+NH4]+ 348.180553 180.3
[M+K]+ 369.109888 180.1
[M+H-H2O]+ 313.143990 158.6
[M+HCOO]- 375.144931 189.5
[M+CH3COO]- 389.160581 218.4
[M+Na-2H]- 351.121396 170.4
[M]+ 330.14618142 185.8
[M]- 330.14727858 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.