CID 3854732

4-(2-methoxyethyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C5H9N3OS
SMILES
COCCN1C=NNC1=S
InChI
InChI=1S/C5H9N3OS/c1-9-3-2-8-4-6-7-5(8)10/h4H,2-3H2,1H3,(H,7,10)
InChIKey
UJZJIDXBSVIHBX-UHFFFAOYSA-N
Compound name
4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

159.04663 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.053906 130.3
[M+Na]+ 182.035848 140.8
[M-H]- 158.039354 129.4
[M+NH4]+ 177.080453 149.3
[M+K]+ 198.009788 138.0
[M+H-H2O]+ 142.043890 123.7
[M+HCOO]- 204.044831 146.8
[M+CH3COO]- 218.060481 171.2
[M+Na-2H]- 180.021296 133.0
[M]+ 159.04608142 132.5
[M]- 159.04717858 132.5
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

patents stripe