CID 64265499

1343395-09-4

Structural Information

Molecular Formula
C4H6ClN3O2S
SMILES
CS(=O)(=O)CC1=NC(=NN1)Cl
InChI
InChI=1S/C4H6ClN3O2S/c1-11(9,10)2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)
InChIKey
MEYWNWACJDJMFO-UHFFFAOYSA-N
Compound name
3-chloro-5-(methylsulfonylmethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.98692 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.99420 136.6
[M+Na]+ 217.97614 148.3
[M-H]- 193.97964 136.0
[M+NH4]+ 213.02074 154.8
[M+K]+ 233.95008 144.3
[M+H-H2O]+ 177.98418 131.0
[M+HCOO]- 239.98512 147.4
[M+CH3COO]- 254.00077 173.6
[M+Na-2H]- 215.96159 140.0
[M]+ 194.98637 139.9
[M]- 194.98747 139.9
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.