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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.036546	155.9
[M+Na]+	292.018488	167.8
[M-H]-	268.021994	159.4
[M+NH4]+	287.063093	172.9
[M+K]+	307.992428	163.3
[M+H-H2O]+	252.026530	149.9
[M+HCOO]-	314.027471	168.8
[M+CH3COO]-	328.043121	190.4
[M+Na-2H]-	290.003936	153.4
[M]+	269.02872142	162.3
[M]-	269.02981858	162.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.