CID 84792019

2-bromo-5-(1,1-difluoroethyl)-1,3-thiazole

Structural Information

Molecular Formula

C₅H₄BrF₂NS

SMILES

CC(C1=CN=C(S1)Br)(F)F

InChI

InChI=1S/C5H4BrF2NS/c1-5(7,8)3-2-9-4(6)10-3/h2H,1H3

InChIKey

SGSVMOPXMYHONB-UHFFFAOYSA-N

Compound name

2-bromo-5-(1,1-difluoroethyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 226.92159 Da
Monoisotopic Mass: 2.8
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]+	227.92887	131.6
[M+Na]+	249.91081	146.3
[M-H]-	225.91431	135.4
[M+NH4]+	244.95541	155.0
[M+K]+	265.88475	135.2
[M+H-H2O]+	209.91885	131.2
[M+HCOO]-	271.91979	146.4
[M+CH3COO]-	285.93544	183.4
[M+Na-2H]-	247.89626	136.5
[M]+	226.92104	150.0
[M]-	226.92214	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe