CID 620826

4,5-dibromo-3-methylisothiazole

Structural Information

Molecular Formula

C₄H₃Br₂NS

SMILES

CC1=NSC(=C1Br)Br

InChI

InChI=1S/C4H3Br2NS/c1-2-3(5)4(6)8-7-2/h1H3

InChIKey

GPXAGAAOWZEJSU-UHFFFAOYSA-N

Compound name

4,5-dibromo-3-methyl-1,2-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 254.8353 Da
Monoisotopic Mass: 3.1
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]+	255.84258	117.7
[M+Na]+	277.82452	132.5
[M-H]-	253.82802	125.1
[M+NH4]+	272.86912	140.3
[M+K]+	293.79846	117.3
[M+H-H2O]+	237.83256	127.1
[M+HCOO]-	299.83350	132.0
[M+CH3COO]-	313.84915	195.4
[M+Na-2H]-	275.80997	124.5
[M]+	254.83475	153.8
[M]-	254.83585	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe