CID 9630234

3,4,5-trimethoxybenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C17H18ClN3O3S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=N/NC(=S)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H18ClN3O3S/c1-22-14-7-11(8-15(23-2)16(14)24-3)10-19-21-17(25)20-13-6-4-5-12(18)9-13/h4-10H,1-3H3,(H2,20,21,25)/b19-10+
InChIKey
FNFVTXDPFFNNHU-VXLYETTFSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.07574 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08302 186.8
[M+Na]+ 402.06496 194.2
[M-H]- 378.06846 195.0
[M+NH4]+ 397.10956 200.2
[M+K]+ 418.03890 188.8
[M+H-H2O]+ 362.07300 178.7
[M+HCOO]- 424.07394 204.7
[M+CH3COO]- 438.08959 223.9
[M+Na-2H]- 400.05041 188.3
[M]+ 379.07519 194.4
[M]- 379.07629 194.4
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.