CID 713638

587007-13-4

Structural Information

Molecular Formula

C₇H₉N₅S₂

SMILES

CC1=C(SC(=N1)N)C2=NNC(=S)N2C

InChI

InChI=1S/C7H9N5S2/c1-3-4(14-6(8)9-3)5-10-11-7(13)12(5)2/h1-2H3,(H2,8,9)(H,11,13)

InChIKey

CPTCQKPQQFKAHK-UHFFFAOYSA-N

Compound name

3-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 227.02994 Da
Monoisotopic Mass: 1.1
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]+	228.03722	144.3
[M+Na]+	250.01916	159.2
[M-H]-	226.02266	147.0
[M+NH4]+	245.06376	161.9
[M+K]+	265.99310	152.8
[M+H-H2O]+	210.02720	138.5
[M+HCOO]-	272.02814	157.6
[M+CH3COO]-	286.04379	157.6
[M+Na-2H]-	248.00461	142.0
[M]+	227.02939	147.1
[M]-	227.03049	147.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.