CID 3077791

Brn 4268621

Structural Information

Molecular Formula
C13H10FN3OS3
SMILES
C1=CC(=CC=C1CSC2=NSC(=C2C#N)SCC(=O)N)F
InChI
InChI=1S/C13H10FN3OS3/c14-9-3-1-8(2-4-9)6-19-12-10(5-15)13(21-17-12)20-7-11(16)18/h1-4H,6-7H2,(H2,16,18)
InChIKey
SWXYFZAJXNHUTF-UHFFFAOYSA-N
Compound name
2-[[4-cyano-3-[(4-fluorophenyl)methylsulfanyl]-1,2-thiazol-5-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.997 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00428 179.4
[M+Na]+ 361.98622 190.7
[M-H]- 337.98972 182.7
[M+NH4]+ 357.03082 192.5
[M+K]+ 377.96016 183.6
[M+H-H2O]+ 321.99426 165.9
[M+HCOO]- 383.99520 183.0
[M+CH3COO]- 398.01085 187.6
[M+Na-2H]- 359.97167 176.1
[M]+ 338.99645 175.8
[M]- 338.99755 175.8
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.