CID 12446860

5-(hydroxymethyl)-1,3-dihydro-2-benzofuran-1-one

Structural Information

Molecular Formula
C9H8O3
SMILES
C1C2=C(C=CC(=C2)CO)C(=O)O1
InChI
InChI=1S/C9H8O3/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3,10H,4-5H2
InChIKey
QRJCYBIILYHUGV-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

164.04735 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 129.3
[M+Na]+ 187.03657 138.8
[M-H]- 163.04007 133.7
[M+NH4]+ 182.08117 151.2
[M+K]+ 203.01051 137.5
[M+H-H2O]+ 147.04461 124.9
[M+HCOO]- 209.04555 151.6
[M+CH3COO]- 223.06120 173.9
[M+Na-2H]- 185.02202 136.5
[M]+ 164.04680 130.5
[M]- 164.04790 130.5
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

patents stripe