CID 4980410

472804-18-5

Structural Information

Molecular Formula

C₁₁H₇Cl₂NO₂S

SMILES

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

InChI

InChI=1S/C11H7Cl2NO2S/c1-5-9(11(15)16)17-10(14-5)7-3-2-6(12)4-8(7)13/h2-4H,1H3,(H,15,16)

InChIKey

ZEQMLJVLQKBPNX-UHFFFAOYSA-N

Compound name

2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 286.95746 Da
Monoisotopic Mass: 4.1
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]+	287.964736	156.5
[M+Na]+	309.946678	168.6
[M-H]-	285.950184	161.8
[M+NH4]+	304.991283	174.6
[M+K]+	325.920618	162.2
[M+H-H2O]+	269.954720	152.2
[M+HCOO]-	331.955661	164.7
[M+CH3COO]-	345.971311	193.7
[M+Na-2H]-	307.932126	155.2
[M]+	286.95691142	162.4
[M]-	286.95800858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe