CID 17893144

Schembl504386

Structural Information

Molecular Formula
C9H8O3
SMILES
CC12CC=CC=C1C(=O)OC2=O
InChI
InChI=1S/C9H8O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-4H,5H2,1H3
InChIKey
WPQNZHSRPFPLOZ-UHFFFAOYSA-N
Compound name
3a-methyl-4H-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

164.04735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.054626 128.2
[M+Na]+ 187.036568 138.5
[M-H]- 163.040074 134.1
[M+NH4]+ 182.081173 152.8
[M+K]+ 203.010508 137.7
[M+H-H2O]+ 147.044610 124.4
[M+HCOO]- 209.045551 150.8
[M+CH3COO]- 223.061201 175.6
[M+Na-2H]- 185.022016 136.2
[M]+ 164.04680142 129.5
[M]- 164.04789858 129.5
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

patents stripe