CID 129969859

1337858-36-2

Structural Information

Molecular Formula
C10H8O4
SMILES
COC(=O)C1=CC2=C(C=C1)C(=O)CO2
InChI
InChI=1S/C10H8O4/c1-13-10(12)6-2-3-7-8(11)5-14-9(7)4-6/h2-4H,5H2,1H3
InChIKey
WDJGNBDVNUJRHP-UHFFFAOYSA-N
Compound name
methyl 3-oxo-1-benzofuran-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.04225 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.049526 135.7
[M+Na]+ 215.031468 145.1
[M-H]- 191.034974 141.5
[M+NH4]+ 210.076073 157.0
[M+K]+ 231.005408 144.9
[M+H-H2O]+ 175.039510 130.9
[M+HCOO]- 237.040451 158.5
[M+CH3COO]- 251.056101 181.0
[M+Na-2H]- 213.016916 141.7
[M]+ 192.04170142 139.2
[M]- 192.04279858 139.2
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.