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]+ 343.117626 173.3
[M+Na]+ 365.099568 178.2
[M-H]- 341.103074 177.8
[M+NH4]+ 360.144173 185.2
[M+K]+ 381.073508 181.0
[M+H-H2O]+ 325.107610 168.2
[M+HCOO]- 387.108551 188.1
[M+CH3COO]- 401.124201 208.2
[M+Na-2H]- 363.085016 177.3
[M]+ 342.10980142 173.8
[M]- 342.11089858 173.8
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.