CID 71356589

25069-00-5

Structural Information

Molecular Formula

C₅H₃ClN₂S

SMILES

CC1=NSC(=C1C#N)Cl

InChI

InChI=1S/C5H3ClN2S/c1-3-4(2-7)5(6)9-8-3/h1H3

InChIKey

HMGYCNGIPRCGJE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 157.97055 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]+	158.97783	130.9
[M+Na]+	180.95977	144.6
[M-H]-	156.96327	134.5
[M+NH4]+	176.00437	152.1
[M+K]+	196.93371	141.0
[M+H-H2O]+	140.96781	119.7
[M+HCOO]-	202.96875	143.2
[M+CH3COO]-	216.98440	186.3
[M+Na-2H]-	178.94522	133.2
[M]+	157.97000	129.8
[M]-	157.97110	129.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe