CID 3001434

2-pyridinecarbothioamide, 4-(heptylthio)-

Structural Information

Molecular Formula
C13H20N2S2
SMILES
CCCCCCCSC1=CC(=NC=C1)C(=S)N
InChI
InChI=1S/C13H20N2S2/c1-2-3-4-5-6-9-17-11-7-8-15-12(10-11)13(14)16/h7-8,10H,2-6,9H2,1H3,(H2,14,16)
InChIKey
MDINJRJVLKULDL-UHFFFAOYSA-N
Compound name
4-heptylsulfanylpyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.10678 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11406 158.2
[M+Na]+ 291.09600 164.2
[M-H]- 267.09950 159.0
[M+NH4]+ 286.14060 173.7
[M+K]+ 307.06994 157.8
[M+H-H2O]+ 251.10404 150.8
[M+HCOO]- 313.10498 168.5
[M+CH3COO]- 327.12063 199.5
[M+Na-2H]- 289.08145 156.7
[M]+ 268.10623 160.1
[M]- 268.10733 160.1
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.