CID 53621255

1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-ol

Structural Information

Molecular Formula

C₁₂H₁₂BrNOS

SMILES

CC1=C(SC(=N1)C2=CC=C(C=C2)Br)C(C)O

InChI

InChI=1S/C12H12BrNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6,8,15H,1-2H3

InChIKey

QMRHMRNGDXFMPD-UHFFFAOYSA-N

Compound name

1-[2-(4-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 296.9823 Da
Monoisotopic Mass: 3.3
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]+	297.989576	151.7
[M+Na]+	319.971518	165.0
[M-H]-	295.975024	159.7
[M+NH4]+	315.016123	172.0
[M+K]+	335.945458	152.6
[M+H-H2O]+	279.979560	152.1
[M+HCOO]-	341.980501	167.1
[M+CH3COO]-	355.996151	195.6
[M+Na-2H]-	317.956966	153.6
[M]+	296.98175142	172.7
[M]-	296.98284858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.