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 132.8
[M+Na]+ 217.04712 139.1
[M-H]- 193.05062 138.6
[M+NH4]+ 212.09172 149.0
[M+K]+ 233.02106 143.6
[M+H-H2O]+ 177.05516 128.6
[M+HCOO]- 239.05610 151.3
[M+CH3COO]- 253.07175 181.7
[M+Na-2H]- 215.03257 141.5
[M]+ 194.05735 131.2
[M]- 194.05845 131.2
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.