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

4
Patents

159.04663 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.05391 130.3
[M+Na]+ 182.03585 140.8
[M-H]- 158.03935 129.4
[M+NH4]+ 177.08045 149.3
[M+K]+ 198.00979 138.0
[M+H-H2O]+ 142.04389 123.7
[M+HCOO]- 204.04483 146.8
[M+CH3COO]- 218.06048 171.2
[M+Na-2H]- 180.02130 133.0
[M]+ 159.04608 132.5
[M]- 159.04718 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