CID 2207412

356578-72-8

Structural Information

Molecular Formula
C17H11NO6
SMILES
C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O
InChI
InChI=1S/C17H11NO6/c19-15-11-3-2-10(17(21)22)6-12(11)16(20)18(15)7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,21,22)
InChIKey
COYDYKNLILNQLI-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

325.05862 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.065896 169.2
[M+Na]+ 348.047838 178.9
[M-H]- 324.051344 177.6
[M+NH4]+ 343.092443 184.1
[M+K]+ 364.021778 177.2
[M+H-H2O]+ 308.055880 163.7
[M+HCOO]- 370.056821 186.6
[M+CH3COO]- 384.072471 181.4
[M+Na-2H]- 346.033286 170.7
[M]+ 325.05807142 173.5
[M]- 325.05916858 173.5
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

No patent data available for this compound.