CID 31554

2,3-dihydro-3-(hydroxymethyl)-5h-1,4-benzodioxepin-5-one

Structural Information

Molecular Formula
C10H10O4
SMILES
C1C(OC(=O)C2=CC=CC=C2O1)CO
InChI
InChI=1S/C10H10O4/c11-5-7-6-13-9-4-2-1-3-8(9)10(12)14-7/h1-4,7,11H,5-6H2
InChIKey
QRAPKMOTXWJWOZ-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.0579 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 139.5
[M+Na]+ 217.04712 150.2
[M+NH4]+ 212.09172 146.7
[M+K]+ 233.02106 146.9
[M-H]- 193.05062 143.0
[M+Na-2H]- 215.03257 143.6
[M]+ 194.05735 142.0
[M]- 194.05845 142.0
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.