CID 388413

Nsc683295

Structural Information

Molecular Formula
C14H13ClN4O3
SMILES
C1CC(=O)N(C(=O)C1)N2C(=NNC2=O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H13ClN4O3/c15-10-6-4-9(5-7-10)8-11-16-17-14(22)18(11)19-12(20)2-1-3-13(19)21/h4-7H,1-3,8H2,(H,17,22)
InChIKey
MKNUBRSVTXCGKP-UHFFFAOYSA-N
Compound name
1-[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]piperidine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.06763 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07491 172.1
[M+Na]+ 343.05685 182.0
[M-H]- 319.06035 175.5
[M+NH4]+ 338.10145 182.6
[M+K]+ 359.03079 175.0
[M+H-H2O]+ 303.06489 161.8
[M+HCOO]- 365.06583 183.5
[M+CH3COO]- 379.08148 181.9
[M+Na-2H]- 341.04230 171.8
[M]+ 320.06708 171.2
[M]- 320.06818 171.2
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.