CID 14462032

7-oxootobain

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1C(C(=O)C2=C(C1C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5)C
InChI
InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3
InChIKey
ZTOORMQTJNUZOQ-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

338.11542 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 176.2
[M+Na]+ 361.10464 185.9
[M-H]- 337.10814 188.6
[M+NH4]+ 356.14924 191.3
[M+K]+ 377.07858 185.8
[M+H-H2O]+ 321.11268 172.1
[M+HCOO]- 383.11362 190.6
[M+CH3COO]- 397.12927 188.6
[M+Na-2H]- 359.09009 178.1
[M]+ 338.11487 180.7
[M]- 338.11597 180.7
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

patents stripe