CID 1207357

5-(3-pyridylmethylene)rhodanine

Structural Information

Molecular Formula
C9H6N2OS2
SMILES
C1=CC(=CN=C1)/C=C\2/C(=O)NC(=S)S2
InChI
InChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)4-6-2-1-3-10-5-6/h1-5H,(H,11,12,13)/b7-4-
InChIKey
WCMBSDRTRVIVGG-DAXSKMNVSA-N
Compound name
(5Z)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

221.99216 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99944 145.2
[M+Na]+ 244.98138 155.4
[M-H]- 220.98488 148.4
[M+NH4]+ 240.02598 163.1
[M+K]+ 260.95532 148.9
[M+H-H2O]+ 204.98942 139.3
[M+HCOO]- 266.99036 155.6
[M+CH3COO]- 281.00601 157.1
[M+Na-2H]- 242.96683 143.9
[M]+ 221.99161 143.3
[M]- 221.99271 143.3
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

patents stripe