CID 11392398

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

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N/N=C(\N)/SC
InChI
InChI=1S/C12H17N3O4S/c1-17-8-5-7(6-9(18-2)10(8)19-3)11(16)14-15-12(13)20-4/h5-6H,1-4H3,(H2,13,15)(H,14,16)
InChIKey
IFMYRIPKHUHICB-UHFFFAOYSA-N
Compound name
methyl N'-[(3,4,5-trimethoxybenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.09396 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10124 166.9
[M+Na]+ 322.08318 172.9
[M-H]- 298.08668 171.5
[M+NH4]+ 317.12778 182.2
[M+K]+ 338.05712 171.5
[M+H-H2O]+ 282.09122 158.8
[M+HCOO]- 344.09216 187.8
[M+CH3COO]- 358.10781 211.1
[M+Na-2H]- 320.06863 167.0
[M]+ 299.09341 172.3
[M]- 299.09451 172.3
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.