CID 11777816

Chembl483682

Structural Information

Molecular Formula

C₁₅H₁₂N₂OS

SMILES

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

InChI

InChI=1S/C15H12N2OS/c1-11-7-8-14-13(9-11)15(18)17(19-14)16-10-12-5-3-2-4-6-12/h2-10H,1H3/b16-10+

InChIKey

BXPHLPJBOPLTBT-MHWRWJLKSA-N

Compound name

2-[(E)-benzylideneamino]-5-methyl-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.06705 Da
Monoisotopic Mass: 3.5
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]+	269.074326	158.3
[M+Na]+	291.056268	170.6
[M-H]-	267.059774	167.5
[M+NH4]+	286.100873	177.9
[M+K]+	307.030208	164.9
[M+H-H2O]+	251.064310	150.9
[M+HCOO]-	313.065251	181.3
[M+CH3COO]-	327.080901	172.5
[M+Na-2H]-	289.041716	163.0
[M]+	268.06650142	164.0
[M]-	268.06759858	164.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.