CID 6478151

Akos027467897

Structural Information

Molecular Formula
C11H7N3OS2
SMILES
C1=CC(=CC=C1/C=C/2\C(=O)N(C(=S)S2)N)C#N
InChI
InChI=1S/C11H7N3OS2/c12-6-8-3-1-7(2-4-8)5-9-10(15)14(13)11(16)17-9/h1-5H,13H2/b9-5+
InChIKey
NLPPSTKAYIYYEI-WEVVVXLNSA-N
Compound name
4-[(E)-(3-amino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.00305 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.01033 166.3
[M+Na]+ 283.99227 178.4
[M-H]- 259.99577 171.5
[M+NH4]+ 279.03687 182.5
[M+K]+ 299.96621 171.8
[M+H-H2O]+ 244.00031 153.8
[M+HCOO]- 306.00125 175.5
[M+CH3COO]- 320.01690 176.4
[M+Na-2H]- 281.97772 163.2
[M]+ 261.00250 160.5
[M]- 261.00360 160.5
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.