CID 130120618

5-hydroxy-3,4-dihydro-1h-2-benzopyran-1-one

Structural Information

Molecular Formula
C9H8O3
SMILES
C1COC(=O)C2=C1C(=CC=C2)O
InChI
InChI=1S/C9H8O3/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-3,10H,4-5H2
InChIKey
SPECEMYLVDJKPE-UHFFFAOYSA-N
Compound name
5-hydroxy-3,4-dihydroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.04735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 128.6
[M+Na]+ 187.036568 137.2
[M-H]- 163.040074 132.8
[M+NH4]+ 182.081173 148.6
[M+K]+ 203.010508 136.1
[M+H-H2O]+ 147.044610 123.4
[M+HCOO]- 209.045551 148.7
[M+CH3COO]- 223.061201 174.4
[M+Na-2H]- 185.022016 137.4
[M]+ 164.04680142 127.7
[M]- 164.04789858 127.7
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.