CID 7131013

Ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

CCOC(=O)C1=C(N=C(S1)C)C2=CC=CC=C2

InChI

InChI=1S/C13H13NO2S/c1-3-16-13(15)12-11(14-9(2)17-12)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3

InChIKey

UHLMXNFHHFDVPW-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 38
Patents: 247.0667 Da
Monoisotopic Mass: 3.6
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	154.6
[M+Na]+	270.05592	164.0
[M-H]-	246.05942	161.0
[M+NH4]+	265.10052	173.3
[M+K]+	286.02986	160.6
[M+H-H2O]+	230.06396	147.7
[M+HCOO]-	292.06490	173.5
[M+CH3COO]-	306.08055	190.9
[M+Na-2H]-	268.04137	155.0
[M]+	247.06615	159.3
[M]-	247.06725	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe