CID 10804031

Chembl482662

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C16H14N2O2S/c1-11-3-8-15-14(9-11)16(19)18(21-15)17-10-12-4-6-13(20-2)7-5-12/h3-10H,1-2H3/b17-10+

InChIKey

GHVFQQIKUYGQOC-LICLKQGHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.0776 Da
Monoisotopic Mass: 3.4
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	166.4
[M+Na]+	321.066818	178.8
[M-H]-	297.070324	175.7
[M+NH4]+	316.111423	185.0
[M+K]+	337.040758	173.5
[M+H-H2O]+	281.074860	158.8
[M+HCOO]-	343.075801	189.2
[M+CH3COO]-	357.091451	180.3
[M+Na-2H]-	319.052266	170.1
[M]+	298.07705142	174.3
[M]-	298.07814858	174.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.