CID 9630811

2,3-dimethoxybenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
COC1=CC=CC(=C1OC)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C16H17N3O2S/c1-20-14-10-6-7-12(15(14)21-2)11-17-19-16(22)18-13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11+
InChIKey
XVTCYYXAEMLFEG-GZTJUZNOSA-N
Compound name
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 171.9
[M+Na]+ 338.09338 177.7
[M-H]- 314.09688 179.7
[M+NH4]+ 333.13798 186.5
[M+K]+ 354.06732 173.3
[M+H-H2O]+ 298.10142 162.8
[M+HCOO]- 360.10236 194.5
[M+CH3COO]- 374.11801 212.8
[M+Na-2H]- 336.07883 175.6
[M]+ 315.10361 174.8
[M]- 315.10471 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.