CID 6426883

Hl-004

Structural Information

Molecular Formula
C28H49NOS
SMILES
CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C
InChI
InChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30)
InChIKey
KRMKZDOWCOBWNU-UHFFFAOYSA-N
Compound name
N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

61
Patents

447.3535 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.36078 220.3
[M+Na]+ 470.34272 219.8
[M-H]- 446.34622 220.9
[M+NH4]+ 465.38732 229.9
[M+K]+ 486.31666 213.7
[M+H-H2O]+ 430.35076 211.1
[M+HCOO]- 492.35170 231.4
[M+CH3COO]- 506.36735 241.5
[M+Na-2H]- 468.32817 211.5
[M]+ 447.35295 227.9
[M]- 447.35405 227.9
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

patents stripe