CID 145867584

3-(5-chloropyridin-2-yl)-4-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C8H7ClN4O
SMILES
CN1C(=NNC1=O)C2=NC=C(C=C2)Cl
InChI
InChI=1S/C8H7ClN4O/c1-13-7(11-12-8(13)14)6-3-2-5(9)4-10-6/h2-4H,1H3,(H,12,14)
InChIKey
KCOSQAREGYASEJ-UHFFFAOYSA-N
Compound name
3-(5-chloro-2-pyridinyl)-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03084 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.038116 141.5
[M+Na]+ 233.020058 153.9
[M-H]- 209.023564 142.4
[M+NH4]+ 228.064663 157.1
[M+K]+ 248.993998 148.2
[M+H-H2O]+ 193.028100 132.9
[M+HCOO]- 255.029041 157.2
[M+CH3COO]- 269.044691 154.2
[M+Na-2H]- 231.005506 146.5
[M]+ 210.03029142 142.9
[M]- 210.03138858 142.9
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.