CID 202691

13097-08-0

Structural Information

Molecular Formula
C9H7N3O2S2
SMILES
C1C(=O)N(C(=S)S1)NC(=O)C2=CC=NC=C2
InChI
InChI=1S/C9H7N3O2S2/c13-7-5-16-9(15)12(7)11-8(14)6-1-3-10-4-2-6/h1-4H,5H2,(H,11,14)
InChIKey
PJRSYKJVEBWMKO-UHFFFAOYSA-N
Compound name
N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

252.99797 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.00525 152.3
[M+Na]+ 275.98719 161.2
[M-H]- 251.99069 156.6
[M+NH4]+ 271.03179 168.9
[M+K]+ 291.96113 156.2
[M+H-H2O]+ 235.99523 145.6
[M+HCOO]- 297.99617 164.1
[M+CH3COO]- 312.01182 190.3
[M+Na-2H]- 273.97264 151.6
[M]+ 252.99742 152.2
[M]- 252.99852 152.2
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

patents stripe