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 173.3
[M+Na]+ 365.09957 178.2
[M-H]- 341.10307 177.8
[M+NH4]+ 360.14417 185.2
[M+K]+ 381.07351 181.0
[M+H-H2O]+ 325.10761 168.2
[M+HCOO]- 387.10855 188.1
[M+CH3COO]- 401.12420 208.2
[M+Na-2H]- 363.08502 177.3
[M]+ 342.10980 173.8
[M]- 342.11090 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.