CID 60675163

3-{[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]sulfanyl}-4-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C6H6ClN5OS2
SMILES
CN1C(=O)NN=C1SCC2=C(SN=N2)Cl
InChI
InChI=1S/C6H6ClN5OS2/c1-12-5(13)9-10-6(12)14-2-3-4(7)15-11-8-3/h2H2,1H3,(H,9,13)
InChIKey
WEJCFGCPUPPCET-UHFFFAOYSA-N
Compound name
3-[(5-chlorothiadiazol-4-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

262.9702 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.97748 148.8
[M+Na]+ 285.95942 164.3
[M-H]- 261.96292 150.5
[M+NH4]+ 281.00402 164.6
[M+K]+ 301.93336 158.2
[M+H-H2O]+ 245.96746 142.9
[M+HCOO]- 307.96840 156.5
[M+CH3COO]- 321.98405 161.6
[M+Na-2H]- 283.94487 146.8
[M]+ 262.96965 155.3
[M]- 262.97075 155.3
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.