CID 17499420

949259-81-8

Structural Information

Molecular Formula

C₁₁H₈ClNO₃S

SMILES

C1=CC(=CC=C1OCC2=NC(=CS2)C(=O)O)Cl

InChI

InChI=1S/C11H8ClNO3S/c12-7-1-3-8(4-2-7)16-5-10-13-9(6-17-10)11(14)15/h1-4,6H,5H2,(H,14,15)

InChIKey

UOTHAPWMGICKEA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.99133 Da
Monoisotopic Mass: 2.9
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]+	269.998606	154.6
[M+Na]+	291.980548	164.7
[M-H]-	267.984054	159.8
[M+NH4]+	287.025153	172.4
[M+K]+	307.954488	159.8
[M+H-H2O]+	251.988590	148.9
[M+HCOO]-	313.989531	168.2
[M+CH3COO]-	328.005181	188.9
[M+Na-2H]-	289.965996	155.4
[M]+	268.99078142	160.2
[M]-	268.99187858	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe