CID 11820958

3,4,5-trimethoxy-benzoic acid [amino-(3-chloro-benzylsulfanyl)-methylene]-hydrazide

Structural Information

Molecular Formula
C18H20ClN3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N/N=C(\N)/SCC2=CC(=CC=C2)Cl
InChI
InChI=1S/C18H20ClN3O4S/c1-24-14-8-12(9-15(25-2)16(14)26-3)17(23)21-22-18(20)27-10-11-5-4-6-13(19)7-11/h4-9H,10H2,1-3H3,(H2,20,22)(H,21,23)
InChIKey
DJGMRSYDRGSMDK-UHFFFAOYSA-N
Compound name
(3-chlorophenyl)methyl N'-[(3,4,5-trimethoxybenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.0863 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09358 194.1
[M+Na]+ 432.07552 200.3
[M-H]- 408.07902 201.7
[M+NH4]+ 427.12012 205.7
[M+K]+ 448.04946 195.8
[M+H-H2O]+ 392.08356 185.8
[M+HCOO]- 454.08450 210.3
[M+CH3COO]- 468.10015 229.5
[M+Na-2H]- 430.06097 193.3
[M]+ 409.08575 201.9
[M]- 409.08685 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.