CID 6875569

3,4-dimethoxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C17H19N3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C17H19N3O2S/c1-12-5-4-6-14(9-12)19-17(23)20-18-11-13-7-8-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H2,19,20,23)/b18-11+
InChIKey
PJYSCNIRGUVFFF-WOJGMQOQSA-N
Compound name
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1198 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.127076 176.7
[M+Na]+ 352.109018 182.9
[M-H]- 328.112524 184.7
[M+NH4]+ 347.153623 191.1
[M+K]+ 368.082958 178.3
[M+H-H2O]+ 312.117060 167.6
[M+HCOO]- 374.118001 198.9
[M+CH3COO]- 388.133651 217.0
[M+Na-2H]- 350.094466 179.1
[M]+ 329.11925142 180.3
[M]- 329.12034858 180.3
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.