CID 639748

5-methoxy-1,3-dihydro-2-benzofuran-1,3-dione

Structural Information

Molecular Formula
C9H6O4
SMILES
COC1=CC2=C(C=C1)C(=O)OC2=O
InChI
InChI=1S/C9H6O4/c1-12-5-2-3-6-7(4-5)9(11)13-8(6)10/h2-4H,1H3
InChIKey
INEIVXABODMRMQ-UHFFFAOYSA-N
Compound name
5-methoxy-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

396
Patents

178.02661 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.033886 129.6
[M+Na]+ 201.015828 140.6
[M-H]- 177.019334 135.9
[M+NH4]+ 196.060433 151.8
[M+K]+ 216.989768 140.2
[M+H-H2O]+ 161.023870 125.2
[M+HCOO]- 223.024811 153.8
[M+CH3COO]- 237.040461 179.0
[M+Na-2H]- 199.001276 136.8
[M]+ 178.02606142 133.9
[M]- 178.02715858 133.9
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