CID 1397782

N-[5-(3,4-dimethoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-nicotinamide

Structural Information

Molecular Formula
C18H15N3O4S2
SMILES
COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)NC(=O)C3=CN=CC=C3)OC
InChI
InChI=1S/C18H15N3O4S2/c1-24-13-6-5-11(8-14(13)25-2)9-15-17(23)21(18(26)27-15)20-16(22)12-4-3-7-19-10-12/h3-10H,1-2H3,(H,20,22)/b15-9-
InChIKey
BICNMJGIQJPMGT-DHDCSXOGSA-N
Compound name
N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.05038 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05766 191.5
[M+Na]+ 424.03960 199.9
[M-H]- 400.04310 198.9
[M+NH4]+ 419.08420 202.1
[M+K]+ 440.01354 193.0
[M+H-H2O]+ 384.04764 183.5
[M+HCOO]- 446.04858 202.5
[M+CH3COO]- 460.06423 219.2
[M+Na-2H]- 422.02505 188.2
[M]+ 401.04983 195.1
[M]- 401.05093 195.1
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.