CID 481754

Chembl40469

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂S

SMILES

CC1=C(C=C(C=C1)NC2=CC(=O)C3=C(C2=O)N=C(S3)C)C

InChI

InChI=1S/C16H14N2O2S/c1-8-4-5-11(6-9(8)2)18-12-7-13(19)16-14(15(12)20)17-10(3)21-16/h4-7,18H,1-3H3

InChIKey

CLPCTTQDRUGCQA-UHFFFAOYSA-N

Compound name

5-(3,4-dimethylanilino)-2-methyl-1,3-benzothiazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.0776 Da
Monoisotopic Mass: 4.0
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]+	299.084876	167.0
[M+Na]+	321.066818	178.3
[M-H]-	297.070324	174.7
[M+NH4]+	316.111423	185.0
[M+K]+	337.040758	172.7
[M+H-H2O]+	281.074860	160.3
[M+HCOO]-	343.075801	185.3
[M+CH3COO]-	357.091451	179.7
[M+Na-2H]-	319.052266	167.3
[M]+	298.07705142	171.2
[M]-	298.07814858	171.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.