CID 7575253

3,4,5-trimethoxybenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula

C₁₇H₁₉N₃O₃S

SMILES

COC1=CC(=CC(=C1OC)OC)/C=N/NC(=S)NC2=CC=CC=C2

InChI

InChI=1S/C17H19N3O3S/c1-21-14-9-12(10-15(22-2)16(14)23-3)11-18-20-17(24)19-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,19,20,24)/b18-11+

InChIKey

AIBMIQGSVBRQNH-WOJGMQOQSA-N

Compound name

1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 345.11472 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]+	346.121996	179.7
[M+Na]+	368.103938	185.6
[M-H]-	344.107444	187.6
[M+NH4]+	363.148543	193.3
[M+K]+	384.077878	181.7
[M+H-H2O]+	328.111980	170.3
[M+HCOO]-	390.112921	202.1
[M+CH3COO]-	404.128571	219.2
[M+Na-2H]-	366.089386	182.3
[M]+	345.11417142	184.7
[M]-	345.11526858	184.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.