CID 21698464

4576-94-7

Structural Information

Molecular Formula

C₄H₃Br₂NS

SMILES

C1=C(SN=C1CBr)Br

InChI

InChI=1S/C4H3Br2NS/c5-2-3-1-4(6)8-7-3/h1H,2H2

InChIKey

UQMHBWOPZJAIQP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 254.8353 Da
Monoisotopic Mass: 2.6
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	118.3
[M+Na]+	277.82452	132.5
[M-H]-	253.82802	125.5
[M+NH4]+	272.86912	140.7
[M+K]+	293.79846	117.4
[M+H-H2O]+	237.83256	127.6
[M+HCOO]-	299.83350	132.7
[M+CH3COO]-	313.84915	194.6
[M+Na-2H]-	275.80997	125.6
[M]+	254.83475	154.2
[M]-	254.83585	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe