CID 10332537

Chembl484074

Structural Information

Molecular Formula

C₁₄H₁₀N₂OS

SMILES

C1=CC=C(C=C1)/C=N/N2C(=O)C3=CC=CC=C3S2

InChI

InChI=1S/C14H10N2OS/c17-14-12-8-4-5-9-13(12)18-16(14)15-10-11-6-2-1-3-7-11/h1-10H/b15-10+

InChIKey

GSIXUYKTOYNQKI-XNTDXEJSSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 254.05139 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]+	255.05867	153.5
[M+Na]+	277.04061	165.5
[M-H]-	253.04411	162.6
[M+NH4]+	272.08521	173.5
[M+K]+	293.01455	160.0
[M+H-H2O]+	237.04865	146.2
[M+HCOO]-	299.04959	177.0
[M+CH3COO]-	313.06524	167.9
[M+Na-2H]-	275.02606	159.5
[M]+	254.05084	158.6
[M]-	254.05194	158.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.