CID 13441325

Ethyl 4-phenylthiazole-5-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

CCOC(=O)C1=C(N=CS1)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO2S/c1-2-15-12(14)11-10(13-8-16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3

InChIKey

VUBSBLCFFDSRJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 233.05106 Da
Monoisotopic Mass: 3.2
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]+	234.05834	150.5
[M+Na]+	256.04028	159.5
[M-H]-	232.04378	156.7
[M+NH4]+	251.08488	169.6
[M+K]+	272.01422	156.4
[M+H-H2O]+	216.04832	143.6
[M+HCOO]-	278.04926	169.8
[M+CH3COO]-	292.06491	186.8
[M+Na-2H]-	254.02573	152.1
[M]+	233.05051	154.5
[M]-	233.05161	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe