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

40
Patents

164.04735 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 128.9
[M+Na]+ 187.036568 139.3
[M-H]- 163.040074 133.8
[M+NH4]+ 182.081173 151.1
[M+K]+ 203.010508 138.0
[M+H-H2O]+ 147.044610 124.8
[M+HCOO]- 209.045551 151.2
[M+CH3COO]- 223.061201 175.1
[M+Na-2H]- 185.022016 135.5
[M]+ 164.04680142 130.5
[M]- 164.04789858 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

literature stripe

Patent stripe

patents stripe