CID 473050

Oprea1_751948

Structural Information

Molecular Formula

C₁₆H₁₃NO₂S

SMILES

CC1=CC(=CC=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)S3)C

InChI

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

InChIKey

MGNUXTCGVVQFLK-UHFFFAOYSA-N

Compound name

3-methyl-6-(3-methylbenzoyl)-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 283.0667 Da
Monoisotopic Mass: 3.7
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]+	284.073976	162.3
[M+Na]+	306.055918	174.7
[M-H]-	282.059424	170.5
[M+NH4]+	301.100523	181.0
[M+K]+	322.029858	169.3
[M+H-H2O]+	266.063960	155.7
[M+HCOO]-	328.064901	181.6
[M+CH3COO]-	342.080551	176.0
[M+Na-2H]-	304.041366	163.9
[M]+	283.06615142	168.6
[M]-	283.06724858	168.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.