CID 342608

91517-75-8

Structural Information

Molecular Formula
C14H10N2O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)ON2C(=O)C3=C(C2=O)C=C(C=C3)N
InChI
InChI=1S/C14H10N2O5S/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)21-22(19,20)10-4-2-1-3-5-10/h1-8H,15H2
InChIKey
KCINQILOFODTIY-UHFFFAOYSA-N
Compound name
(5-amino-1,3-dioxoisoindol-2-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

318.03104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03832 168.7
[M+Na]+ 341.02026 179.1
[M-H]- 317.02376 175.7
[M+NH4]+ 336.06486 184.6
[M+K]+ 356.99420 174.9
[M+H-H2O]+ 301.02830 162.2
[M+HCOO]- 363.02924 186.4
[M+CH3COO]- 377.04489 203.4
[M+Na-2H]- 339.00571 172.1
[M]+ 318.03049 172.7
[M]- 318.03159 172.7
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.