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]+ 328.08156 170.2
[M+Na]+ 350.06350 178.6
[M-H]- 326.06700 181.4
[M+NH4]+ 345.10810 185.3
[M+K]+ 366.03744 179.3
[M+H-H2O]+ 310.07154 165.3
[M+HCOO]- 372.07248 190.3
[M+CH3COO]- 386.08813 183.0
[M+Na-2H]- 348.04895 174.3
[M]+ 327.07373 176.0
[M]- 327.07483 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.