CID 3077790

Brn 4265095

Structural Information

Molecular Formula
C13H11N3OS3
SMILES
C1=CC=C(C=C1)CSC2=NSC(=C2C#N)SCC(=O)N
InChI
InChI=1S/C13H11N3OS3/c14-6-10-12(16-20-13(10)19-8-11(15)17)18-7-9-4-2-1-3-5-9/h1-5H,7-8H2,(H2,15,17)
InChIKey
WYTURJAFOKMMHG-UHFFFAOYSA-N
Compound name
2-[(3-benzylsulfanyl-4-cyano-1,2-thiazol-5-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.00644 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.01372 180.1
[M+Na]+ 343.99566 191.1
[M-H]- 319.99916 184.5
[M+NH4]+ 339.04026 193.8
[M+K]+ 359.96960 184.1
[M+H-H2O]+ 304.00370 167.3
[M+HCOO]- 366.00464 184.6
[M+CH3COO]- 380.02029 188.5
[M+Na-2H]- 341.98111 177.6
[M]+ 321.00589 177.0
[M]- 321.00699 177.0
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.