CID 6447183

72732-42-4

Structural Information

Molecular Formula
C17H13N3O3S2
SMILES
C/C(=C\1/C(=O)N(C(=S)S1)NC(=O)C2=CC=NC=C2)/C=C/C3=CC=CO3
InChI
InChI=1S/C17H13N3O3S2/c1-11(4-5-13-3-2-10-23-13)14-16(22)20(17(24)25-14)19-15(21)12-6-8-18-9-7-12/h2-10H,1H3,(H,19,21)/b5-4+,14-11+
InChIKey
GUALBZMTKXGUOP-CTLAPNPFSA-N
Compound name
N-[(5E)-5-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.03983 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04711 188.0
[M+Na]+ 394.02905 196.3
[M-H]- 370.03255 196.5
[M+NH4]+ 389.07365 200.4
[M+K]+ 410.00299 190.8
[M+H-H2O]+ 354.03709 181.6
[M+HCOO]- 416.03803 198.8
[M+CH3COO]- 430.05368 211.4
[M+Na-2H]- 392.01450 182.7
[M]+ 371.03928 189.6
[M]- 371.04038 189.6
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.