CID 18211

2-bromo-5-nitrothiazole

Structural Information

Molecular Formula

C₃HBrN₂O₂S

SMILES

C1=C(SC(=N1)Br)[N+](=O)[O-]

InChI

InChI=1S/C3HBrN2O2S/c4-3-5-1-2(9-3)6(7)8/h1H

InChIKey

ANIJFZVZXZQFDH-UHFFFAOYSA-N

Compound name

2-bromo-5-nitro-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 571
Patents: 207.89421 Da
Monoisotopic Mass: 2.2
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]+	208.901486	125.2
[M+Na]+	230.883428	138.7
[M-H]-	206.886934	131.6
[M+NH4]+	225.928033	148.2
[M+K]+	246.857368	124.6
[M+H-H2O]+	190.891470	129.7
[M+HCOO]-	252.892411	145.0
[M+CH3COO]-	266.908061	173.6
[M+Na-2H]-	228.868876	133.1
[M]+	207.89366142	144.3
[M]-	207.89475858	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe