CID 130138905

1824063-21-9

Structural Information

Molecular Formula

C₅H₃BrN₂S

SMILES

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

InChI

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

InChIKey

OETBVMWLJJNSRH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	125.2
[M+Na]+	224.90925	141.3
[M-H]-	200.91275	130.0
[M+NH4]+	219.95385	147.2
[M+K]+	240.88319	130.6
[M+H-H2O]+	184.91729	118.9
[M+HCOO]-	246.91823	142.4
[M+CH3COO]-	260.93388	191.3
[M+Na-2H]-	222.89470	130.9
[M]+	201.91948	139.5
[M]-	201.92058	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe