CID 11820957

3,4,5-trimethoxy-benzoic acid (allylsulfanyl-amino-methylene)-hydrazide

Structural Information

Molecular Formula
C14H19N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N/N=C(\N)/SCC=C
InChI
InChI=1S/C14H19N3O4S/c1-5-6-22-14(15)17-16-13(18)9-7-10(19-2)12(21-4)11(8-9)20-3/h5,7-8H,1,6H2,2-4H3,(H2,15,17)(H,16,18)
InChIKey
ASRMZOPNBFTNNG-UHFFFAOYSA-N
Compound name
prop-2-enyl N'-[(3,4,5-trimethoxybenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.10962 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11690 174.7
[M+Na]+ 348.09884 180.1
[M-H]- 324.10234 178.9
[M+NH4]+ 343.14344 188.8
[M+K]+ 364.07278 177.6
[M+H-H2O]+ 308.10688 166.3
[M+HCOO]- 370.10782 195.1
[M+CH3COO]- 384.12347 216.2
[M+Na-2H]- 346.08429 173.9
[M]+ 325.10907 180.0
[M]- 325.11017 180.0
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.