CID 3001483

6-phenylthio-5-butyl-2-pyrazinecarbothioamide

Structural Information

Molecular Formula
C15H17N3S2
SMILES
CCCCC1=NC=C(N=C1SC2=CC=CC=C2)C(=S)N
InChI
InChI=1S/C15H17N3S2/c1-2-3-9-12-15(18-13(10-17-12)14(16)19)20-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H2,16,19)
InChIKey
CPDXQIPQLQIZOO-UHFFFAOYSA-N
Compound name
5-butyl-6-phenylsulfanylpyrazine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.0864 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09368 165.1
[M+Na]+ 326.07562 173.0
[M-H]- 302.07912 168.2
[M+NH4]+ 321.12022 177.8
[M+K]+ 342.04956 165.1
[M+H-H2O]+ 286.08366 156.8
[M+HCOO]- 348.08460 175.4
[M+CH3COO]- 362.10025 204.9
[M+Na-2H]- 324.06107 165.0
[M]+ 303.08585 166.2
[M]- 303.08695 166.2
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.