CID 5281426

Umbelliferone

Structural Information

Molecular Formula
C9H6O3
SMILES
C1=CC(=CC2=C1C=CC(=O)O2)O
InChI
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
InChIKey
ORHBXUUXSCNDEV-UHFFFAOYSA-N
Compound name
7-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

780
References

73033
Patents

162.0317 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03898 126.0
[M+Na]+ 185.02092 136.7
[M-H]- 161.02442 131.0
[M+NH4]+ 180.06552 146.3
[M+K]+ 200.99486 135.2
[M+H-H2O]+ 145.02896 120.7
[M+HCOO]- 207.02990 149.0
[M+CH3COO]- 221.04555 173.8
[M+Na-2H]- 183.00637 136.7
[M]+ 162.03115 128.0
[M]- 162.03225 128.0
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.