CID 44923

Brn 1328761

Structural Information

Molecular Formula
C19H18O6
SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)CC(=O)OCC(CO)O
InChI
InChI=1S/C19H18O6/c20-9-14(21)11-25-18(22)8-12-5-6-16-17(7-12)24-10-13-3-1-2-4-15(13)19(16)23/h1-7,14,20-21H,8-11H2
InChIKey
MLBJASFXUVNGLK-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.11035 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11763 175.9
[M+Na]+ 365.09957 185.5
[M+NH4]+ 360.14417 181.1
[M+K]+ 381.07351 182.1
[M-H]- 341.10307 177.2
[M+Na-2H]- 363.08502 178.0
[M]+ 342.10980 177.4
[M]- 342.11090 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.