CID 3571423

2-(octadecylthio)quinoline

Structural Information

Molecular Formula
C27H43NS
SMILES
CCCCCCCCCCCCCCCCCCSC1=NC2=CC=CC=C2C=C1
InChI
InChI=1S/C27H43NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-27-23-22-25-20-17-18-21-26(25)28-27/h17-18,20-23H,2-16,19,24H2,1H3
InChIKey
DJBPSUZFRPSUEE-UHFFFAOYSA-N
Compound name
2-octadecylsulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.3116 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.31888 206.8
[M+Na]+ 436.30082 209.0
[M-H]- 412.30432 206.8
[M+NH4]+ 431.34542 217.7
[M+K]+ 452.27476 200.9
[M+H-H2O]+ 396.30886 196.9
[M+HCOO]- 458.30980 218.8
[M+CH3COO]- 472.32545 229.6
[M+Na-2H]- 434.28627 205.2
[M]+ 413.31105 214.7
[M]- 413.31215 214.7
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.