CID 389505

Nsc685791

Structural Information

Molecular Formula
C13H11ClN4O3
SMILES
C1CC(=O)N(C1=O)N2C(=NNC2=O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H11ClN4O3/c14-9-3-1-8(2-4-9)7-10-15-16-13(21)17(10)18-11(19)5-6-12(18)20/h1-4H,5-7H2,(H,16,21)
InChIKey
YNWQMRNNNYBZPH-UHFFFAOYSA-N
Compound name
1-[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.05197 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05925 167.3
[M+Na]+ 329.04119 178.4
[M-H]- 305.04469 171.8
[M+NH4]+ 324.08579 180.4
[M+K]+ 345.01513 172.1
[M+H-H2O]+ 289.04923 158.0
[M+HCOO]- 351.05017 181.4
[M+CH3COO]- 365.06582 178.4
[M+Na-2H]- 327.02664 165.7
[M]+ 306.05142 168.3
[M]- 306.05252 168.3
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.