CID 62897501

1343710-59-7

Structural Information

Molecular Formula
C9H9ClN4OS
SMILES
CN1C(=O)NN=C1SCC2=C(N=CC=C2)Cl
InChI
InChI=1S/C9H9ClN4OS/c1-14-8(15)12-13-9(14)16-5-6-3-2-4-11-7(6)10/h2-4H,5H2,1H3,(H,12,15)
InChIKey
NGLWMYCJYVUGFM-UHFFFAOYSA-N
Compound name
3-[(2-chloropyridin-3-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.01855 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02583 151.8
[M+Na]+ 279.00777 164.3
[M-H]- 255.01127 153.2
[M+NH4]+ 274.05237 166.5
[M+K]+ 294.98171 157.9
[M+H-H2O]+ 239.01581 144.1
[M+HCOO]- 301.01675 162.5
[M+CH3COO]- 315.03240 163.8
[M+Na-2H]- 276.99322 153.0
[M]+ 256.01800 155.8
[M]- 256.01910 155.8
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.