CID 1491572

477872-93-8

Structural Information

Molecular Formula

C₁₁H₈ClNO₂S

SMILES

C1=CC(=CC=C1CC2=NC(=CS2)C(=O)O)Cl

InChI

InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)

InChIKey

OSEQLEYPYMSQBU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 252.99643 Da
Monoisotopic Mass: 3.4
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]+	254.003706	151.7
[M+Na]+	275.985648	162.0
[M-H]-	251.989154	156.8
[M+NH4]+	271.030253	170.2
[M+K]+	291.959588	156.5
[M+H-H2O]+	235.993690	146.1
[M+HCOO]-	297.994631	165.1
[M+CH3COO]-	312.010281	186.8
[M+Na-2H]-	273.971096	152.3
[M]+	252.99588142	155.8
[M]-	252.99697858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe