CID 1221706

Ethyl 2-[(5-amino-4h-1,2,4-triazol-3-yl)sulfanyl]acetate

Structural Information

Molecular Formula
C6H10N4O2S
SMILES
CCOC(=O)CSC1=NNC(=N1)N
InChI
InChI=1S/C6H10N4O2S/c1-2-12-4(11)3-13-6-8-5(7)9-10-6/h2-3H2,1H3,(H3,7,8,9,10)
InChIKey
HJEVFKIDKNFIQU-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

202.05244 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05972 141.5
[M+Na]+ 225.04166 150.1
[M-H]- 201.04516 140.0
[M+NH4]+ 220.08626 158.0
[M+K]+ 241.01560 147.4
[M+H-H2O]+ 185.04970 134.2
[M+HCOO]- 247.05064 157.3
[M+CH3COO]- 261.06629 180.6
[M+Na-2H]- 223.02711 142.6
[M]+ 202.05189 143.0
[M]- 202.05299 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.