CID 854305

3-[(3,4-dimethoxyphenyl)methyl]-1-phenylthiourea

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂S

SMILES

COC1=C(C=C(C=C1)CNC(=S)NC2=CC=CC=C2)OC

InChI

InChI=1S/C16H18N2O2S/c1-19-14-9-8-12(10-15(14)20-2)11-17-16(21)18-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,17,18,21)

InChIKey

HZCXHDAACDHHKN-UHFFFAOYSA-N

Compound name

1-[(3,4-dimethoxyphenyl)methyl]-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 302.1089 Da
Monoisotopic Mass: 3.0
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]+	303.116176	169.0
[M+Na]+	325.098118	174.9
[M-H]-	301.101624	175.5
[M+NH4]+	320.142723	183.9
[M+K]+	341.072058	170.3
[M+H-H2O]+	285.106160	160.6
[M+HCOO]-	347.107101	189.0
[M+CH3COO]-	361.122751	206.7
[M+Na-2H]-	323.083566	171.6
[M]+	302.10835142	171.6
[M]-	302.10944858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe