CID 3871412

733030-98-3

Structural Information

Molecular Formula
C10H11N3O2S2
SMILES
CCN1C(=NN=C1SCC(=O)O)C2=CC=CS2
InChI
InChI=1S/C10H11N3O2S2/c1-2-13-9(7-4-3-5-16-7)11-12-10(13)17-6-8(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKey
FOECDIDOUCEWKO-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.02927 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03655 158.5
[M+Na]+ 292.01849 169.1
[M+NH4]+ 287.06309 165.3
[M+K]+ 307.99243 163.8
[M-H]- 268.02199 159.2
[M+Na-2H]- 290.00394 162.3
[M]+ 269.02872 160.9
[M]- 269.02982 160.9
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.