CID 374444

Nsc652155

Structural Information

Molecular Formula
C23H19ClN4O4
SMILES
C1C(C=CC2C1C(=O)N(C2=O)C3=CC(=CC=C3)Cl)N4C(=O)N(C(=O)N4)CC5=CC=CC=C5
InChI
InChI=1S/C23H19ClN4O4/c24-15-7-4-8-16(11-15)27-20(29)18-10-9-17(12-19(18)21(27)30)28-23(32)26(22(31)25-28)13-14-5-2-1-3-6-14/h1-11,17-19H,12-13H2,(H,25,31)
InChIKey
UKUAZBWOTIWXGB-UHFFFAOYSA-N
Compound name
5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(3-chlorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1095 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11678 207.6
[M+Na]+ 473.09872 218.0
[M-H]- 449.10222 216.1
[M+NH4]+ 468.14332 215.4
[M+K]+ 489.07266 209.3
[M+H-H2O]+ 433.10676 196.4
[M+HCOO]- 495.10770 217.8
[M+CH3COO]- 509.12335 215.8
[M+Na-2H]- 471.08417 202.3
[M]+ 450.10895 208.9
[M]- 450.11005 208.9
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.