CID 386448

Nsc678477

Structural Information

Molecular Formula
C17H11N5O5
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)N3C(=NNC3=O)CC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H11N5O5/c23-15-12-3-1-2-4-13(12)16(24)21(15)20-14(18-19-17(20)25)9-10-5-7-11(8-6-10)22(26)27/h1-8H,9H2,(H,19,25)
InChIKey
HNMOOPYGKBXUCL-UHFFFAOYSA-N
Compound name
2-[3-[(4-nitrophenyl)methyl]-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

365.07602 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08330 181.2
[M+Na]+ 388.06524 189.9
[M-H]- 364.06874 187.7
[M+NH4]+ 383.10984 190.7
[M+K]+ 404.03918 180.1
[M+H-H2O]+ 348.07328 175.7
[M+HCOO]- 410.07422 200.5
[M+CH3COO]- 424.08987 206.1
[M+Na-2H]- 386.05069 184.7
[M]+ 365.07547 180.3
[M]- 365.07657 180.3
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.