CID 1473790

132307-22-3

Structural Information

Molecular Formula

C₁₂H₁₁NO₄S

SMILES

COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)O)OC

InChI

InChI=1S/C12H11NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15)

InChIKey

PGSGSXVGWCROPO-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 265.0409 Da
Monoisotopic Mass: 2.4
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]+	266.048176	156.1
[M+Na]+	288.030118	165.7
[M-H]-	264.033624	161.5
[M+NH4]+	283.074723	173.3
[M+K]+	304.004058	162.8
[M+H-H2O]+	248.038160	149.6
[M+HCOO]-	310.039101	174.2
[M+CH3COO]-	324.054751	191.4
[M+Na-2H]-	286.015566	156.3
[M]+	265.04035142	161.9
[M]-	265.04144858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe