CID 15190677

63113-00-8

Structural Information

Molecular Formula
C9H8O3
SMILES
CC1=CC2=C(C=C1)C(=O)OC2O
InChI
InChI=1S/C9H8O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4,9,11H,1H3
InChIKey
AFZXLLRTYQQFRL-UHFFFAOYSA-N
Compound name
3-hydroxy-5-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

164.04735 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe