CID 67590

Methyl 1,3-benzodioxole-5-carboxylate

Structural Information

Molecular Formula
C9H8O4
SMILES
COC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C9H8O4/c1-11-9(10)6-2-3-7-8(4-6)13-5-12-7/h2-4H,5H2,1H3
InChIKey
QCHGUEIECOASJU-UHFFFAOYSA-N
Compound name
methyl 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

166
Patents

180.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 132.9
[M+Na]+ 203.03147 141.7
[M-H]- 179.03497 139.1
[M+NH4]+ 198.07607 153.2
[M+K]+ 219.00541 143.3
[M+H-H2O]+ 163.03951 128.2
[M+HCOO]- 225.04045 155.0
[M+CH3COO]- 239.05610 177.9
[M+Na-2H]- 201.01692 140.9
[M]+ 180.04170 137.0
[M]- 180.04280 137.0
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