CID 3001912

6-fenylsulfanyl-5-tert.butylpyrazine-2-carbothioamide

Structural Information

Molecular Formula
C15H17N3S2
SMILES
CC(C)(C)C1=NC=C(N=C1SC2=CC=CC=C2)C(=S)N
InChI
InChI=1S/C15H17N3S2/c1-15(2,3)12-14(18-11(9-17-12)13(16)19)20-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,16,19)
InChIKey
DNGYFWOJMNOJTF-UHFFFAOYSA-N
Compound name
5-tert-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 167.5
[M+Na]+ 326.07562 175.8
[M-H]- 302.07912 170.9
[M+NH4]+ 321.12022 180.4
[M+K]+ 342.04956 168.4
[M+H-H2O]+ 286.08366 159.7
[M+HCOO]- 348.08460 176.3
[M+CH3COO]- 362.10025 204.6
[M+Na-2H]- 324.06107 168.2
[M]+ 303.08585 168.1
[M]- 303.08695 168.1
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.