CID 1287041

3-amino-5-[(4-nitrophenyl)methylene]-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C10H7N3O3S2
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)N)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O3S2/c11-12-9(14)8(18-10(12)17)5-6-1-3-7(4-2-6)13(15)16/h1-5H,11H2/b8-5+
InChIKey
CVCXAQTYHMLKTF-VMPITWQZSA-N
Compound name
(5E)-3-amino-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

280.9929 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.00018 158.1
[M+Na]+ 303.98212 165.8
[M-H]- 279.98562 163.1
[M+NH4]+ 299.02672 173.5
[M+K]+ 319.95606 155.2
[M+H-H2O]+ 263.99016 155.8
[M+HCOO]- 325.99110 171.3
[M+CH3COO]- 340.00675 190.3
[M+Na-2H]- 301.96757 158.1
[M]+ 280.99235 154.1
[M]- 280.99345 154.1
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.