CID 129748

122589-79-1

Structural Information

Molecular Formula

C₁₆H₁₃NO₂S

SMILES

CC1=CC=C(C=C1)C2=NC3=C(C=CC=C3S2)OC(=O)C

InChI

InChI=1S/C16H13NO2S/c1-10-6-8-12(9-7-10)16-17-15-13(19-11(2)18)4-3-5-14(15)20-16/h3-9H,1-2H3

InChIKey

RBCGOSAFAPGFGD-UHFFFAOYSA-N

Compound name

[2-(4-methylphenyl)-1,3-benzothiazol-4-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 54
Patents: 283.0667 Da
Monoisotopic Mass: 4.2
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]+	284.07398	163.2
[M+Na]+	306.05592	174.6
[M-H]-	282.05942	171.0
[M+NH4]+	301.10052	181.7
[M+K]+	322.02986	169.8
[M+H-H2O]+	266.06396	156.3
[M+HCOO]-	328.06490	182.4
[M+CH3COO]-	342.08055	176.5
[M+Na-2H]-	304.04137	165.5
[M]+	283.06615	169.7
[M]-	283.06725	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe