CID 59300573

1011532-22-1

Structural Information

Molecular Formula

C₅H₅Br₂NS

SMILES

CC1=C(SC(=N1)Br)CBr

InChI

InChI=1S/C5H5Br2NS/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3

InChIKey

QBGYZIRBXJOBNT-UHFFFAOYSA-N

Compound name

2-bromo-5-(bromomethyl)-4-methyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 268.85095 Da
Monoisotopic Mass: 3.0
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]+	269.85823	121.8
[M+Na]+	291.84017	136.2
[M-H]-	267.84367	129.0
[M+NH4]+	286.88477	143.8
[M+K]+	307.81411	120.8
[M+H-H2O]+	251.84821	131.0
[M+HCOO]-	313.84915	135.8
[M+CH3COO]-	327.86480	197.6
[M+Na-2H]-	289.82562	128.0
[M]+	268.85040	158.1
[M]-	268.85150	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe