CID 291675

21861-22-3

Structural Information

Molecular Formula
C9H8O3
SMILES
CC1=C(C=CC2=C1OCC2=O)O
InChI
InChI=1S/C9H8O3/c1-5-7(10)3-2-6-8(11)4-12-9(5)6/h2-3,10H,4H2,1H3
InChIKey
LXIBNARWIWVYBK-UHFFFAOYSA-N
Compound name
6-hydroxy-7-methyl-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

164.04735 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 129.9
[M+Na]+ 187.03657 142.5
[M+NH4]+ 182.08117 138.7
[M+K]+ 203.01051 139.2
[M-H]- 163.04007 132.6
[M+Na-2H]- 185.02202 134.2
[M]+ 164.04680 132.4
[M]- 164.04790 132.4
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

patents stripe