CID 390057

Nsc686971

Structural Information

Molecular Formula
C17H12N4O3
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C17H12N4O3/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/h1-9H,10H2,(H,19,24)
InChIKey
VRTFUOXGOQKKDI-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.09094 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09822 173.1
[M+Na]+ 343.08016 184.2
[M-H]- 319.08366 179.0
[M+NH4]+ 338.12476 185.7
[M+K]+ 359.05410 177.5
[M+H-H2O]+ 303.08820 163.4
[M+HCOO]- 365.08914 191.8
[M+CH3COO]- 379.10479 184.1
[M+Na-2H]- 341.06561 173.6
[M]+ 320.09039 173.9
[M]- 320.09149 173.9
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.