CID 59172

2-(hexadecylthio)ethyl nicotinate

Structural Information

Molecular Formula
C24H41NO2S
SMILES
CCCCCCCCCCCCCCCCSCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C24H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-21-19-27-24(26)23-17-16-18-25-22-23/h16-18,22H,2-15,19-21H2,1H3
InChIKey
NZPVJPZUSNFEJH-UHFFFAOYSA-N
Compound name
2-hexadecylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.2858 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.29308 205.8
[M+Na]+ 430.27502 206.8
[M-H]- 406.27852 205.1
[M+NH4]+ 425.31962 215.6
[M+K]+ 446.24896 200.9
[M+H-H2O]+ 390.28306 196.0
[M+HCOO]- 452.28400 218.5
[M+CH3COO]- 466.29965 225.4
[M+Na-2H]- 428.26047 202.1
[M]+ 407.28525 215.1
[M]- 407.28635 215.1
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.