CID 387565

Nsc681522

Structural Information

Molecular Formula
C17H16N4O3
SMILES
C1C=CCC2C1C(=O)N(C2=O)N3C(=NNC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C17H16N4O3/c22-15-12-8-4-5-9-13(12)16(23)21(15)20-14(18-19-17(20)24)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2,(H,19,24)
InChIKey
GSTNNBSMXDUVBT-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.12225 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12953 175.6
[M+Na]+ 347.11147 184.7
[M-H]- 323.11497 180.6
[M+NH4]+ 342.15607 187.9
[M+K]+ 363.08541 178.4
[M+H-H2O]+ 307.11951 165.8
[M+HCOO]- 369.12045 191.5
[M+CH3COO]- 383.13610 185.5
[M+Na-2H]- 345.09692 174.1
[M]+ 324.12170 173.7
[M]- 324.12280 173.7
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.