CID 487782

1(3h)-isobenzofuranone, 7-hydroxy-3-methyl-

Structural Information

Molecular Formula
C9H8O3
SMILES
CC1C2=C(C(=CC=C2)O)C(=O)O1
InChI
InChI=1S/C9H8O3/c1-5-6-3-2-4-7(10)8(6)9(11)12-5/h2-5,10H,1H3
InChIKey
JXFGWOKQZVKZHY-UHFFFAOYSA-N
Compound name
7-hydroxy-3-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

164.04735 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 128.9
[M+Na]+ 187.03657 139.3
[M-H]- 163.04007 133.8
[M+NH4]+ 182.08117 151.1
[M+K]+ 203.01051 138.0
[M+H-H2O]+ 147.04461 124.8
[M+HCOO]- 209.04555 151.2
[M+CH3COO]- 223.06120 175.1
[M+Na-2H]- 185.02202 135.5
[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

No patent data available for this compound.