CID 122163188

2-(5-bromo-1,3-thiazol-4-yl)acetonitrile

Structural Information

Molecular Formula

C₅H₃BrN₂S

SMILES

C1=NC(=C(S1)Br)CC#N

InChI

InChI=1S/C5H3BrN2S/c6-5-4(1-2-7)8-3-9-5/h3H,1H2

InChIKey

DNQKRPSHCFXLJE-UHFFFAOYSA-N

Compound name

2-(5-bromo-1,3-thiazol-4-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.92003 Da
Monoisotopic Mass: 1.7
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]+	202.92731	125.1
[M+Na]+	224.90925	128.4
[M+NH4]+	219.95385	128.1
[M+K]+	240.88319	125.6
[M-H]-	200.91275	119.3
[M+Na-2H]-	222.89470	126.7
[M]+	201.91948	122.5
[M]-	201.92058	122.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.