CID 3055438

Brn 5940947

Structural Information

Molecular Formula
C7H5N3S3
SMILES
CSC1=NSC(=C1C#N)SCC#N
InChI
InChI=1S/C7H5N3S3/c1-11-6-5(4-9)7(13-10-6)12-3-2-8/h3H2,1H3
InChIKey
YUBMLTRJXUTSJQ-UHFFFAOYSA-N
Compound name
5-(cyanomethylsulfanyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.96455 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.97183 165.4
[M+Na]+ 249.95377 177.3
[M-H]- 225.95727 170.2
[M+NH4]+ 244.99837 179.0
[M+K]+ 265.92771 175.2
[M+H-H2O]+ 209.96181 151.2
[M+HCOO]- 271.96275 167.1
[M+CH3COO]- 285.97840 172.8
[M+Na-2H]- 247.93922 163.0
[M]+ 226.96400 160.5
[M]- 226.96510 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.