CID 13015618

81569-35-9

Structural Information

Molecular Formula

C₉H₁₂BrNO₂S

SMILES

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

InChI

InChI=1S/C9H12BrNO2S/c1-9(2,3)6-5(7(12)13-4)14-8(10)11-6/h1-4H3

InChIKey

NCGBNZLYWGDLFH-UHFFFAOYSA-N

Compound name

methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.9772 Da
Monoisotopic Mass: 3.9
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]+	277.984476	148.0
[M+Na]+	299.966418	161.6
[M-H]-	275.969924	154.3
[M+NH4]+	295.011023	169.8
[M+K]+	315.940358	151.0
[M+H-H2O]+	259.974460	148.8
[M+HCOO]-	321.975401	163.1
[M+CH3COO]-	335.991051	192.9
[M+Na-2H]-	297.951866	150.9
[M]+	276.97665142	171.5
[M]-	276.97774858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.