CID 387569

Nsc681526

Structural Information

Molecular Formula
C16H16N4O3
SMILES
C1CCC2C(C1)C(=O)N(C2=O)N3C(=NNC3=O)C4=CC=CC=C4
InChI
InChI=1S/C16H16N4O3/c21-14-11-8-4-5-9-12(11)15(22)20(14)19-13(17-18-16(19)23)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,18,23)
InChIKey
VDFUFYHSFSWOLQ-UHFFFAOYSA-N
Compound name
2-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.12225 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 172.8
[M+Na]+ 335.11147 181.2
[M-H]- 311.11497 177.5
[M+NH4]+ 330.15607 185.4
[M+K]+ 351.08541 175.4
[M+H-H2O]+ 295.11951 163.0
[M+HCOO]- 357.12045 187.5
[M+CH3COO]- 371.13610 182.5
[M+Na-2H]- 333.09692 170.7
[M]+ 312.12170 169.0
[M]- 312.12280 169.0
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.