CID 3002832

Chembl65694

Structural Information

Molecular Formula
C22H38N2S2
SMILES
CCCCCCCCCCCCCCCCNC(=S)C1=CC=CNC1=S
InChI
InChI=1S/C22H38N2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21(25)20-17-16-19-24-22(20)26/h16-17,19H,2-15,18H2,1H3,(H,23,25)(H,24,26)
InChIKey
JRVJZGHJQRUXNS-UHFFFAOYSA-N
Compound name
N-hexadecyl-2-sulfanylidene-1H-pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.24765 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25493 193.6
[M+Na]+ 417.23687 195.5
[M-H]- 393.24037 191.7
[M+NH4]+ 412.28147 203.5
[M+K]+ 433.21081 185.8
[M+H-H2O]+ 377.24491 184.8
[M+HCOO]- 439.24585 200.4
[M+CH3COO]- 453.26150 222.5
[M+Na-2H]- 415.22232 188.9
[M]+ 394.24710 197.0
[M]- 394.24820 197.0
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.