CID 3001482

6-butylthio-5-butyl-2-pyrazinecarbothioamide

Structural Information

Molecular Formula
C13H21N3S2
SMILES
CCCCC1=NC=C(N=C1SCCCC)C(=S)N
InChI
InChI=1S/C13H21N3S2/c1-3-5-7-10-13(18-8-6-4-2)16-11(9-15-10)12(14)17/h9H,3-8H2,1-2H3,(H2,14,17)
InChIKey
DJOJMXLBPSZWKU-UHFFFAOYSA-N
Compound name
5-butyl-6-butylsulfanylpyrazine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.11768 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12496 161.6
[M+Na]+ 306.10690 168.5
[M-H]- 282.11040 161.3
[M+NH4]+ 301.15150 175.4
[M+K]+ 322.08084 161.9
[M+H-H2O]+ 266.11494 153.8
[M+HCOO]- 328.11588 170.6
[M+CH3COO]- 342.13153 203.3
[M+Na-2H]- 304.09235 159.5
[M]+ 283.11713 164.3
[M]- 283.11823 164.3
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.