CID 58152511

947407-89-8

Structural Information

Molecular Formula

C₈H₁₀BrNO₂S

SMILES

CC(C)(C)OC(=O)C1=CSC(=N1)Br

InChI

InChI=1S/C8H10BrNO2S/c1-8(2,3)12-6(11)5-4-13-7(9)10-5/h4H,1-3H3

InChIKey

ZXROJHMHXVIMJL-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromo-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 262.96155 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]+	263.96883	144.5
[M+Na]+	285.95077	157.7
[M-H]-	261.95427	150.6
[M+NH4]+	280.99537	166.6
[M+K]+	301.92471	147.4
[M+H-H2O]+	245.95881	145.3
[M+HCOO]-	307.95975	160.0
[M+CH3COO]-	321.97540	189.0
[M+Na-2H]-	283.93622	148.4
[M]+	262.96100	167.3
[M]-	262.96210	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe