CID 390059

Nsc686973

Structural Information

Molecular Formula
C17H11ClN4O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)N3C(=NNC3=O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H11ClN4O3/c18-11-7-5-10(6-8-11)9-14-19-20-17(25)21(14)22-15(23)12-3-1-2-4-13(12)16(22)24/h1-8H,9H2,(H,20,25)
InChIKey
SKHWHFOUWULQAS-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)methyl]-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

354.05197 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05925 181.1
[M+Na]+ 377.04119 193.6
[M-H]- 353.04469 186.9
[M+NH4]+ 372.08579 193.3
[M+K]+ 393.01513 185.7
[M+H-H2O]+ 337.04923 171.4
[M+HCOO]- 399.05017 194.9
[M+CH3COO]- 413.06582 191.8
[M+Na-2H]- 375.02664 180.2
[M]+ 354.05142 184.2
[M]- 354.05252 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.