CID 1381461

5-(4-pyridylmethylene)rhodanine

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
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