CID 785918

4-(benzyloxy)benzaldehyde thiosemicarbazone

Structural Information

Molecular Formula

C₁₅H₁₅N₃OS

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C=NNC(=S)N

InChI

InChI=1S/C15H15N3OS/c16-15(20)18-17-10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H3,16,18,20)

InChIKey

XVIITPGJQGFFIP-UHFFFAOYSA-N

Compound name

[(4-phenylmethoxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 285.0936 Da
Monoisotopic Mass: 2.7
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]+	286.10088	163.7
[M+Na]+	308.08282	169.3
[M-H]-	284.08632	170.9
[M+NH4]+	303.12742	179.1
[M+K]+	324.05676	164.1
[M+H-H2O]+	268.09086	155.0
[M+HCOO]-	330.09180	185.9
[M+CH3COO]-	344.10745	206.6
[M+Na-2H]-	306.06827	167.5
[M]+	285.09305	163.6
[M]-	285.09415	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe