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-chloropyridin-2-yl)-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]+ 211.03812 141.5
[M+Na]+ 233.02006 153.9
[M-H]- 209.02356 142.4
[M+NH4]+ 228.06466 157.1
[M+K]+ 248.99400 148.2
[M+H-H2O]+ 193.02810 132.9
[M+HCOO]- 255.02904 157.2
[M+CH3COO]- 269.04469 154.2
[M+Na-2H]- 231.00551 146.5
[M]+ 210.03029 142.9
[M]- 210.03139 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.