CID 4980827

187998-93-2

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₃S

SMILES

CC1=C(SC(=N1)COC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C12H10ClNO3S/c1-7-11(12(15)16)18-10(14-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)

InChIKey

WLJAYARWCGSCFD-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 283.007 Da
Monoisotopic Mass: 3.3
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]+	284.014276	158.8
[M+Na]+	305.996218	169.2
[M-H]-	281.999724	164.1
[M+NH4]+	301.040823	176.3
[M+K]+	321.970158	164.1
[M+H-H2O]+	266.004260	153.1
[M+HCOO]-	328.005201	172.0
[M+CH3COO]-	342.020851	193.0
[M+Na-2H]-	303.981666	158.4
[M]+	283.00645142	165.1
[M]-	283.00754858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe