CID 3001438

2-pyridinecarbothioamide, 4-(hexadecylthio)-

Structural Information

Molecular Formula
C22H38N2S2
SMILES
CCCCCCCCCCCCCCCCSC1=CC(=NC=C1)C(=S)N
InChI
InChI=1S/C22H38N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20-16-17-24-21(19-20)22(23)25/h16-17,19H,2-15,18H2,1H3,(H2,23,25)
InChIKey
YIDWCDTWFHQLGE-UHFFFAOYSA-N
Compound name
4-hexadecylsulfanylpyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.24765 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25493 194.3
[M+Na]+ 417.23687 196.3
[M-H]- 393.24037 193.2
[M+NH4]+ 412.28147 204.6
[M+K]+ 433.21081 187.8
[M+H-H2O]+ 377.24491 185.2
[M+HCOO]- 439.24585 201.8
[M+CH3COO]- 453.26150 225.7
[M+Na-2H]- 415.22232 189.0
[M]+ 394.24710 199.3
[M]- 394.24820 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.