CID 135529837

Chembl482868

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₃S

SMILES

CC1=CC2=C(C=C1)SN(C2=O)/N=C/C3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C16H14N2O3S/c1-10-3-6-15-12(7-10)16(20)18(22-15)17-9-11-4-5-13(19)14(8-11)21-2/h3-9,19H,1-2H3/b17-9+

InChIKey

GCKHNXTUNNTZHY-RQZCQDPDSA-N

Compound name

2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.0725 Da
Monoisotopic Mass: 3.1
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]+	315.079776	169.6
[M+Na]+	337.061718	182.0
[M-H]-	313.065224	177.9
[M+NH4]+	332.106323	186.9
[M+K]+	353.035658	176.6
[M+H-H2O]+	297.069760	162.4
[M+HCOO]-	359.070701	191.0
[M+CH3COO]-	373.086351	206.4
[M+Na-2H]-	335.047166	172.5
[M]+	314.07195142	177.5
[M]-	314.07304858	177.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.