CID 512963

82000-50-8

Structural Information

Molecular Formula

C₆H₆N₂S₂

SMILES

CC1=C(C(=NS1)SC)C#N

InChI

InChI=1S/C6H6N2S2/c1-4-5(3-7)6(9-2)8-10-4/h1-2H3

InChIKey

BXRQKXBJUUQKRM-UHFFFAOYSA-N

Compound name

5-methyl-3-methylsulfanyl-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 169.99724 Da
Monoisotopic Mass: 1.9
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]+	171.004516	136.4
[M+Na]+	192.986458	149.5
[M-H]-	168.989964	140.4
[M+NH4]+	188.031063	156.8
[M+K]+	208.960398	146.8
[M+H-H2O]+	152.994500	124.8
[M+HCOO]-	214.995441	147.4
[M+CH3COO]-	229.011091	190.0
[M+Na-2H]-	190.971906	136.5
[M]+	169.99669142	135.3
[M]-	169.99778858	135.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.