CID 720494

371126-60-2

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
CCC1=NC(=NN1)SCC(=O)O
InChI
InChI=1S/C6H9N3O2S/c1-2-4-7-6(9-8-4)12-3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,9)
InChIKey
AHIZVWLSIUZYEI-UHFFFAOYSA-N
Compound name
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.04155 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.048826 138.3
[M+Na]+ 210.030768 147.4
[M-H]- 186.034274 135.9
[M+NH4]+ 205.075373 155.2
[M+K]+ 226.004708 144.3
[M+H-H2O]+ 170.038810 131.7
[M+HCOO]- 232.039751 152.2
[M+CH3COO]- 246.055401 174.4
[M+Na-2H]- 208.016216 139.2
[M]+ 187.04100142 139.8
[M]- 187.04209858 139.8
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.