CID 31554

22891-54-9

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]+ 195.065176 132.8
[M+Na]+ 217.047118 139.1
[M-H]- 193.050624 138.6
[M+NH4]+ 212.091723 149.0
[M+K]+ 233.021058 143.6
[M+H-H2O]+ 177.055160 128.6
[M+HCOO]- 239.056101 151.3
[M+CH3COO]- 253.071751 181.7
[M+Na-2H]- 215.032566 141.5
[M]+ 194.05735142 131.2
[M]- 194.05844858 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.