CID 3077779

Brn 4254497

Structural Information

Molecular Formula
C9H9N3S3
SMILES
CCCSC1=C(C(=NS1)SCC#N)C#N
InChI
InChI=1S/C9H9N3S3/c1-2-4-14-9-7(6-11)8(12-15-9)13-5-3-10/h2,4-5H2,1H3
InChIKey
PALCYAFNXXYZPC-UHFFFAOYSA-N
Compound name
3-(cyanomethylsulfanyl)-5-propylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.99586 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.00314 169.8
[M+Na]+ 277.98508 181.2
[M-H]- 253.98858 174.5
[M+NH4]+ 273.02968 182.7
[M+K]+ 293.95902 178.8
[M+H-H2O]+ 237.99312 155.5
[M+HCOO]- 299.99406 171.2
[M+CH3COO]- 314.00971 221.2
[M+Na-2H]- 275.97053 167.1
[M]+ 254.99531 165.4
[M]- 254.99641 165.4
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.