CID 68279301

Mhy908

Structural Information

Molecular Formula

C₁₇H₁₄ClNO₃S

SMILES

CC(C)(C(=O)O)OC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C17H14ClNO3S/c1-17(2,16(20)21)22-12-6-3-10(4-7-12)15-19-13-9-11(18)5-8-14(13)23-15/h3-9H,1-2H3,(H,20,21)

InChIKey

HJOJVKDSEPDKSE-UHFFFAOYSA-N

Compound name

2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 18
Patents: 347.0383 Da
Monoisotopic Mass: 4.8
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]+	348.045576	178.2
[M+Na]+	370.027518	189.1
[M-H]-	346.031024	184.6
[M+NH4]+	365.072123	194.1
[M+K]+	386.001458	183.1
[M+H-H2O]+	330.035560	172.4
[M+HCOO]-	392.036501	189.5
[M+CH3COO]-	406.052151	205.7
[M+Na-2H]-	368.012966	180.5
[M]+	347.03775142	186.3
[M]-	347.03884858	186.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.