CID 135509402

161797-99-5

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

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

InChI

InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3

InChIKey

LOCYSKNNFCGDTR-UHFFFAOYSA-N

Compound name

ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 263.0616 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]+	264.06888	159.1
[M+Na]+	286.05082	171.2
[M+NH4]+	281.09542	166.6
[M+K]+	302.02476	165.3
[M-H]-	262.05432	161.3
[M+Na-2H]-	284.03627	164.7
[M]+	263.06105	161.8
[M]-	263.06215	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe