CID 393962

Nsc697034

Structural Information

Molecular Formula
C17H13N3O5S
SMILES
CC1=C(C2=C(C(=C1C#N)N)C(=O)N(C2=O)OS(=O)(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C17H13N3O5S/c1-9-10(2)13-14(15(19)12(9)8-18)17(22)20(16(13)21)25-26(23,24)11-6-4-3-5-7-11/h3-7H,19H2,1-2H3
InChIKey
NDSQVXLQJGMRKS-UHFFFAOYSA-N
Compound name
(4-amino-5-cyano-6,7-dimethyl-1,3-dioxoisoindol-2-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.0576 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06488 195.5
[M+Na]+ 394.04682 208.3
[M-H]- 370.05032 201.4
[M+NH4]+ 389.09142 208.0
[M+K]+ 410.02076 202.5
[M+H-H2O]+ 354.05486 182.4
[M+HCOO]- 416.05580 208.1
[M+CH3COO]- 430.07145 226.0
[M+Na-2H]- 392.03227 194.4
[M]+ 371.05705 195.3
[M]- 371.05815 195.3
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.