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]+ 203.059716 141.5
[M+Na]+ 225.041658 150.1
[M-H]- 201.045164 140.0
[M+NH4]+ 220.086263 158.0
[M+K]+ 241.015598 147.4
[M+H-H2O]+ 185.049700 134.2
[M+HCOO]- 247.050641 157.3
[M+CH3COO]- 261.066291 180.6
[M+Na-2H]- 223.027106 142.6
[M]+ 202.05189142 143.0
[M]- 202.05298858 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.