CID 3077780

Brn 4267516

Structural Information

Molecular Formula
C13H8FN3S3
SMILES
C1=CC(=CC=C1CSC2=C(C(=NS2)SCC#N)C#N)F
InChI
InChI=1S/C13H8FN3S3/c14-10-3-1-9(2-4-10)8-19-13-11(7-16)12(17-20-13)18-6-5-15/h1-4H,6,8H2
InChIKey
KMKHNHSCLNXLCL-UHFFFAOYSA-N
Compound name
3-(cyanomethylsulfanyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.98645 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.99373 182.7
[M+Na]+ 343.97567 195.1
[M-H]- 319.97917 187.5
[M+NH4]+ 339.02027 193.8
[M+K]+ 359.94961 189.9
[M+H-H2O]+ 303.98371 167.4
[M+HCOO]- 365.98465 183.8
[M+CH3COO]- 380.00030 188.8
[M+Na-2H]- 341.96112 179.4
[M]+ 320.98590 177.1
[M]- 320.98700 177.1
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.