CID 2805086

((3-((cyanomethyl)thio)-1,2,4-thiadiazol-5-yl)thio)acetonitrile

Structural Information

Molecular Formula
C6H4N4S3
SMILES
C(C#N)SC1=NSC(=N1)SCC#N
InChI
InChI=1S/C6H4N4S3/c7-1-3-11-5-9-6(13-10-5)12-4-2-8/h3-4H2
InChIKey
DEINMJVIGSQZRF-UHFFFAOYSA-N
Compound name
2-[[5-(cyanomethylsulfanyl)-1,2,4-thiadiazol-3-yl]sulfanyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

227.95981 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.96709 161.1
[M+Na]+ 250.94903 172.4
[M-H]- 226.95253 164.5
[M+NH4]+ 245.99363 173.5
[M+K]+ 266.92297 170.9
[M+H-H2O]+ 210.95707 146.2
[M+HCOO]- 272.95801 162.2
[M+CH3COO]- 286.97366 168.1
[M+Na-2H]- 248.93448 159.4
[M]+ 227.95926 155.9
[M]- 227.96036 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.