CID 374442

Nsc652153

Structural Information

Molecular Formula
C24H22N4O4
SMILES
CC1=CC=C(C=C1)N2C(=O)C3CC(C=CC3C2=O)N4C(=O)N(C(=O)N4)CC5=CC=CC=C5
InChI
InChI=1S/C24H22N4O4/c1-15-7-9-17(10-8-15)27-21(29)19-12-11-18(13-20(19)22(27)30)28-24(32)26(23(31)25-28)14-16-5-3-2-4-6-16/h2-12,18-20H,13-14H2,1H3,(H,25,31)
InChIKey
NSKRXGIBHQDJKC-UHFFFAOYSA-N
Compound name
5-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-(4-methylphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1641 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.171376 204.4
[M+Na]+ 453.153318 213.8
[M-H]- 429.156824 213.1
[M+NH4]+ 448.197923 212.1
[M+K]+ 469.127258 205.8
[M+H-H2O]+ 413.161360 193.3
[M+HCOO]- 475.162301 219.0
[M+CH3COO]- 489.177951 212.7
[M+Na-2H]- 451.138766 199.2
[M]+ 430.16355142 203.9
[M]- 430.16464858 203.9
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.