CID 390054

Nsc686968

Structural Information

Molecular Formula
C13H13ClN4O3
SMILES
CC(=O)N(C(=O)C)N1C(=NNC1=O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H13ClN4O3/c1-8(19)17(9(2)20)18-12(15-16-13(18)21)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3,(H,16,21)
InChIKey
IASNPSUGNQNKBN-UHFFFAOYSA-N
Compound name
N-acetyl-N-[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.06763 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07491 166.2
[M+Na]+ 331.05685 175.5
[M-H]- 307.06035 170.0
[M+NH4]+ 326.10145 179.3
[M+K]+ 347.03079 171.3
[M+H-H2O]+ 291.06489 157.7
[M+HCOO]- 353.06583 182.4
[M+CH3COO]- 367.08148 204.4
[M+Na-2H]- 329.04230 166.9
[M]+ 308.06708 169.9
[M]- 308.06818 169.9
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.