CID 3048958

1,3-benzodioxole-5-carboxylic acid, 6-((1,3-dihydro-3-oxo-1-isobenzofuranyl)amino)-, methyl ester

Structural Information

Molecular Formula
C17H13NO6
SMILES
COC(=O)C1=CC2=C(C=C1NC3C4=CC=CC=C4C(=O)O3)OCO2
InChI
InChI=1S/C17H13NO6/c1-21-16(19)11-6-13-14(23-8-22-13)7-12(11)18-15-9-4-2-3-5-10(9)17(20)24-15/h2-7,15,18H,8H2,1H3
InChIKey
ADHBDGATEURTIH-UHFFFAOYSA-N
Compound name
methyl 6-[(3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.07428 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.081556 170.2
[M+Na]+ 350.063498 178.6
[M-H]- 326.067004 181.4
[M+NH4]+ 345.108103 185.3
[M+K]+ 366.037438 179.3
[M+H-H2O]+ 310.071540 165.3
[M+HCOO]- 372.072481 190.3
[M+CH3COO]- 386.088131 183.0
[M+Na-2H]- 348.048946 174.3
[M]+ 327.07373142 176.0
[M]- 327.07482858 176.0
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.