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]+ 330.12708 176.7
[M+Na]+ 352.10902 182.9
[M-H]- 328.11252 184.7
[M+NH4]+ 347.15362 191.1
[M+K]+ 368.08296 178.3
[M+H-H2O]+ 312.11706 167.6
[M+HCOO]- 374.11800 198.9
[M+CH3COO]- 388.13365 217.0
[M+Na-2H]- 350.09447 179.1
[M]+ 329.11925 180.3
[M]- 329.12035 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.