CID 386449

Nsc678478

Structural Information

Molecular Formula
C17H12N4O3
SMILES
CC1=CC=C(C=C1)C2=NNC(=O)N2N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C17H12N4O3/c1-10-6-8-11(9-7-10)14-18-19-17(24)20(14)21-15(22)12-4-2-3-5-13(12)16(21)23/h2-9H,1H3,(H,19,24)
InChIKey
ZJTPYWFKPWFIRQ-UHFFFAOYSA-N
Compound name
2-[3-(4-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.09094 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09822 173.8
[M+Na]+ 343.08016 185.8
[M-H]- 319.08366 180.1
[M+NH4]+ 338.12476 186.7
[M+K]+ 359.05410 179.1
[M+H-H2O]+ 303.08820 164.4
[M+HCOO]- 365.08914 192.5
[M+CH3COO]- 379.10479 185.2
[M+Na-2H]- 341.06561 173.6
[M]+ 320.09039 175.1
[M]- 320.09149 175.1
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.