CID 3002257

6-phenylthio-5-isobutyl-2-pyrazinecarbothioamide

Structural Information

Molecular Formula
C15H17N3S2
SMILES
CC(C)CC1=NC=C(N=C1SC2=CC=CC=C2)C(=S)N
InChI
InChI=1S/C15H17N3S2/c1-10(2)8-12-15(18-13(9-17-12)14(16)19)20-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,19)
InChIKey
HRJBQOATAHCFDF-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-6-phenylsulfanylpyrazine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.0864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09368 165.2
[M+Na]+ 326.07562 172.7
[M-H]- 302.07912 168.4
[M+NH4]+ 321.12022 177.9
[M+K]+ 342.04956 165.4
[M+H-H2O]+ 286.08366 157.1
[M+HCOO]- 348.08460 174.4
[M+CH3COO]- 362.10025 205.7
[M+Na-2H]- 324.06107 164.3
[M]+ 303.08585 165.8
[M]- 303.08695 165.8
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.