CID 45054555

3-(allyloxy)benzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula

C₁₈H₁₉N₃OS

SMILES

CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC(=CC=C2)OCC=C

InChI

InChI=1S/C18H19N3OS/c1-3-10-22-17-9-5-7-15(12-17)13-19-21-18(23)20-16-8-4-6-14(2)11-16/h3-9,11-13H,1,10H2,2H3,(H2,20,21,23)/b19-13+

InChIKey

KZKDKQSQFXTFCJ-CPNJWEJPSA-N

Compound name

1-(3-methylphenyl)-3-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.12488 Da
Monoisotopic Mass: 4.1
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]+	326.132156	176.6
[M+Na]+	348.114098	182.1
[M-H]-	324.117604	184.1
[M+NH4]+	343.158703	190.9
[M+K]+	364.088038	176.0
[M+H-H2O]+	308.122140	167.5
[M+HCOO]-	370.123081	198.6
[M+CH3COO]-	384.138731	215.8
[M+Na-2H]-	346.099546	179.1
[M]+	325.12433142	178.1
[M]-	325.12542858	178.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.