CID 374446

Nsc652157

Structural Information

Molecular Formula
C23H19BrN4O4
SMILES
C1C(C=CC2C1C(=O)N(C2=O)C3=CC=C(C=C3)Br)N4C(=O)N(C(=O)N4)CC5=CC=CC=C5
InChI
InChI=1S/C23H19BrN4O4/c24-15-6-8-16(9-7-15)27-20(29)18-11-10-17(12-19(18)21(27)30)28-23(32)26(22(31)25-28)13-14-4-2-1-3-5-14/h1-11,17-19H,12-13H2,(H,25,31)
InChIKey
ZQBBZDNYYFYSQS-UHFFFAOYSA-N
Compound name
5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-bromophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.05896 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.06624 208.3
[M+Na]+ 517.04818 219.9
[M-H]- 493.05168 219.2
[M+NH4]+ 512.09278 217.7
[M+K]+ 533.02212 206.6
[M+H-H2O]+ 477.05622 205.1
[M+HCOO]- 539.05716 221.5
[M+CH3COO]- 553.07281 218.2
[M+Na-2H]- 515.03363 205.0
[M]+ 494.05841 225.8
[M]- 494.05951 225.8
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.