CID 37538

36782-49-7

Structural Information

Molecular Formula

C₁₅H₁₀ClNO₂S

SMILES

C1=CC(=CC=C1C2=NC3=C(S2)C=CC(=C3)CC(=O)O)Cl

InChI

InChI=1S/C15H10ClNO2S/c16-11-4-2-10(3-5-11)15-17-12-7-9(8-14(18)19)1-6-13(12)20-15/h1-7H,8H2,(H,18,19)

InChIKey

FJGLVTYWNCZPBL-UHFFFAOYSA-N

Compound name

2-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.0121 Da
Monoisotopic Mass: 4.4
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]+	304.019376	164.5
[M+Na]+	326.001318	176.4
[M-H]-	302.004824	170.9
[M+NH4]+	321.045923	182.3
[M+K]+	341.975258	169.6
[M+H-H2O]+	286.009360	158.7
[M+HCOO]-	348.010301	177.9
[M+CH3COO]-	362.025951	177.2
[M+Na-2H]-	323.986766	166.6
[M]+	303.01155142	171.0
[M]-	303.01264858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe