CID 676411

39736-28-2

Structural Information

Molecular Formula

C₅H₅N₃S₂

SMILES

CSC1=NC(=C(S1)C#N)N

InChI

InChI=1S/C5H5N3S2/c1-9-5-8-4(7)3(2-6)10-5/h7H2,1H3

InChIKey

USUFPYSYQQCDED-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 105
Patents: 170.9925 Da
Monoisotopic Mass: 2.1
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]+	171.999776	137.3
[M+Na]+	193.981718	149.7
[M-H]-	169.985224	140.6
[M+NH4]+	189.026323	157.0
[M+K]+	209.955658	146.9
[M+H-H2O]+	153.989760	125.3
[M+HCOO]-	215.990701	148.6
[M+CH3COO]-	230.006351	190.9
[M+Na-2H]-	191.967166	137.4
[M]+	170.99195142	134.2
[M]-	170.99304858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe