CID 9616919

3-methoxybenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C15H15N3OS
SMILES
COC1=CC=CC(=C1)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C15H15N3OS/c1-19-14-9-5-6-12(10-14)11-16-18-15(20)17-13-7-3-2-4-8-13/h2-11H,1H3,(H2,17,18,20)/b16-11+
InChIKey
DJCCIBUIWLJLJR-LFIBNONCSA-N
Compound name
1-[(E)-(3-methoxyphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.0936 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10088 163.8
[M+Na]+ 308.08282 169.5
[M-H]- 284.08632 171.6
[M+NH4]+ 303.12742 179.6
[M+K]+ 324.05676 164.7
[M+H-H2O]+ 268.09086 155.1
[M+HCOO]- 330.09180 186.7
[M+CH3COO]- 344.10745 206.5
[M+Na-2H]- 306.06827 168.6
[M]+ 285.09305 164.6
[M]- 285.09415 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.