CID 4826336

54001-06-8

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C13H13NO2S/c1-8-12(9(2)15)17-13(14-8)10-4-6-11(16-3)7-5-10/h4-7H,1-3H3

InChIKey

XYAHBKVFLNFHAX-UHFFFAOYSA-N

Compound name

1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.0667 Da
Monoisotopic Mass: 3.0
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]+	248.07398	153.7
[M+Na]+	270.05592	163.9
[M-H]-	246.05942	160.4
[M+NH4]+	265.10052	172.7
[M+K]+	286.02986	160.5
[M+H-H2O]+	230.06396	147.1
[M+HCOO]-	292.06490	172.6
[M+CH3COO]-	306.08055	192.7
[M+Na-2H]-	268.04137	153.5
[M]+	247.06615	159.0
[M]-	247.06725	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe