CID 9636785

2,3,4-trimethoxybenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
COC1=C(C(=C(C=C1)/C=N/NC(=S)NC2=CC=CC=C2)OC)OC
InChI
InChI=1S/C17H19N3O3S/c1-21-14-10-9-12(15(22-2)16(14)23-3)11-18-20-17(24)19-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,19,20,24)/b18-11+
InChIKey
RSMGOJOYNVIKHB-WOJGMQOQSA-N
Compound name
1-phenyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11472 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 179.7
[M+Na]+ 368.10394 185.6
[M-H]- 344.10744 187.6
[M+NH4]+ 363.14854 193.3
[M+K]+ 384.07788 181.7
[M+H-H2O]+ 328.11198 170.3
[M+HCOO]- 390.11292 202.1
[M+CH3COO]- 404.12857 219.2
[M+Na-2H]- 366.08939 182.3
[M]+ 345.11417 184.7
[M]- 345.11527 184.7
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.