CID 57362708

Methyl 2-benzyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

COC(=O)C1=CN=C(S1)CC2=CC=CC=C2

InChI

InChI=1S/C12H11NO2S/c1-15-12(14)10-8-13-11(16-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

InChIKey

OUGMYGHEKUAAKG-UHFFFAOYSA-N

Compound name

methyl 2-benzyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.05106 Da
Monoisotopic Mass: 3.1
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]+	234.058336	150.5
[M+Na]+	256.040278	159.5
[M-H]-	232.043784	156.7
[M+NH4]+	251.084883	169.6
[M+K]+	272.014218	156.4
[M+H-H2O]+	216.048320	143.6
[M+HCOO]-	278.049261	169.8
[M+CH3COO]-	292.064911	186.8
[M+Na-2H]-	254.025726	152.1
[M]+	233.05051142	154.5
[M]-	233.05160858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.