CID 4353387

3889-68-7

Structural Information

Molecular Formula

C₄H₂ClN₃S

SMILES

C(#N)C1=C(SN=C1Cl)N

InChI

InChI=1S/C4H2ClN3S/c5-3-2(1-6)4(7)9-8-3/h7H2

InChIKey

BOTARCWBHNBEFS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 158.96579 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]+	159.97307	132.6
[M+Na]+	181.95501	145.7
[M-H]-	157.95851	135.6
[M+NH4]+	176.99961	153.0
[M+K]+	197.92895	142.0
[M+H-H2O]+	141.96305	121.1
[M+HCOO]-	203.96399	145.4
[M+CH3COO]-	217.97964	187.2
[M+Na-2H]-	179.94046	134.7
[M]+	158.96524	129.5
[M]-	158.96634	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe