CID 3055439

Brn 4264714

Structural Information

Molecular Formula
C13H9N3S3
SMILES
C1=CC=C(C=C1)CSC2=C(C(=NS2)SCC#N)C#N
InChI
InChI=1S/C13H9N3S3/c14-6-7-17-12-11(8-15)13(19-16-12)18-9-10-4-2-1-3-5-10/h1-5H,7,9H2
InChIKey
FSQYSOCRQPLCCY-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-3-(cyanomethylsulfanyl)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.99585 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.00313 184.7
[M+Na]+ 325.98507 197.0
[M-H]- 301.98857 190.3
[M+NH4]+ 321.02967 196.2
[M+K]+ 341.95901 191.7
[M+H-H2O]+ 285.99311 169.9
[M+HCOO]- 347.99405 186.3
[M+CH3COO]- 362.00970 190.9
[M+Na-2H]- 323.97052 181.8
[M]+ 302.99530 179.5
[M]- 302.99640 179.5
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.