CID 393968

Nsc697040

Structural Information

Molecular Formula
C28H19N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ON2C(=O)C3=C(C(=C(C(=C3C2=O)N)C#N)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H19N3O5S/c1-17-12-14-20(15-13-17)37(34,35)36-31-27(32)24-23(19-10-6-3-7-11-19)22(18-8-4-2-5-9-18)21(16-29)26(30)25(24)28(31)33/h2-15H,30H2,1H3
InChIKey
SIMLLKKCRICXKI-UHFFFAOYSA-N
Compound name
(4-amino-5-cyano-1,3-dioxo-6,7-diphenylisoindol-2-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.10455 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.11183 239.7
[M+Na]+ 532.09377 251.5
[M-H]- 508.09727 249.3
[M+NH4]+ 527.13837 245.7
[M+K]+ 548.06771 241.8
[M+H-H2O]+ 492.10181 223.4
[M+HCOO]- 554.10275 250.7
[M+CH3COO]- 568.11840 245.5
[M+Na-2H]- 530.07922 236.4
[M]+ 509.10400 237.9
[M]- 509.10510 237.9
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.