CID 3048957

64179-32-4

Structural Information

Molecular Formula
C16H11NO6
SMILES
C1OC2=C(O1)C=C(C(=C2)C(=O)O)NC3C4=CC=CC=C4C(=O)O3
InChI
InChI=1S/C16H11NO6/c18-15(19)10-5-12-13(22-7-21-12)6-11(10)17-14-8-3-1-2-4-9(8)16(20)23-14/h1-6,14,17H,7H2,(H,18,19)
InChIKey
YGMLWQILEBBPDQ-UHFFFAOYSA-N
Compound name
6-[(3-oxo-1H-2-benzofuran-1-yl)amino]-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.05862 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06590 165.2
[M+Na]+ 336.04784 173.6
[M-H]- 312.05134 175.3
[M+NH4]+ 331.09244 180.2
[M+K]+ 352.02178 173.7
[M+H-H2O]+ 296.05588 160.7
[M+HCOO]- 358.05682 184.2
[M+CH3COO]- 372.07247 177.8
[M+Na-2H]- 334.03329 169.6
[M]+ 313.05807 169.1
[M]- 313.05917 169.1
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.