CID 16227353

923196-78-5

Structural Information

Molecular Formula

C₉H₉N₃O₃S

SMILES

CN1C=NN=C1SCC2=CC=C(O2)C(=O)O

InChI

InChI=1S/C9H9N3O3S/c1-12-5-10-11-9(12)16-4-6-2-3-7(15-6)8(13)14/h2-3,5H,4H2,1H3,(H,13,14)

InChIKey

UINASWJTVOUWEW-UHFFFAOYSA-N

Compound name

5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.03647 Da
Monoisotopic Mass: 0.7
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]+	240.043746	148.6
[M+Na]+	262.025688	160.2
[M-H]-	238.029194	152.8
[M+NH4]+	257.070293	164.9
[M+K]+	277.999628	158.6
[M+H-H2O]+	222.033730	142.0
[M+HCOO]-	284.034671	166.5
[M+CH3COO]-	298.050321	184.9
[M+Na-2H]-	260.011136	149.2
[M]+	239.03592142	155.4
[M]-	239.03701858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.