CID 2743679

Maybridge1_008621

Structural Information

Molecular Formula

C₆H₅N₅O₃S₂

SMILES

CN1C(=O)NN=C1SC2=NC=C(S2)[N+](=O)[O-]

InChI

InChI=1S/C6H5N5O3S2/c1-10-4(12)8-9-5(10)16-6-7-2-3(15-6)11(13)14/h2H,1H3,(H,8,12)

InChIKey

PIUSODGZNYENTI-UHFFFAOYSA-N

Compound name

4-methyl-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 258.98337 Da
Monoisotopic Mass: 1.4
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]+	259.990646	148.2
[M+Na]+	281.972588	160.3
[M-H]-	257.976094	151.2
[M+NH4]+	277.017193	163.1
[M+K]+	297.946528	151.5
[M+H-H2O]+	241.980630	146.1
[M+HCOO]-	303.981571	162.5
[M+CH3COO]-	317.997221	181.3
[M+Na-2H]-	279.958036	150.5
[M]+	258.98282142	149.9
[M]-	258.98391858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe