CID 3040169

51734-63-5

Structural Information

Molecular Formula
C21H35NO2S
SMILES
CCCCN(CCCC)CC(CSCCC)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C21H35NO2S/c1-4-7-14-22(15-8-5-2)17-20(18-25-16-6-3)24-21(23)19-12-10-9-11-13-19/h9-13,20H,4-8,14-18H2,1-3H3
InChIKey
LGMDJSGDNAWREG-UHFFFAOYSA-N
Compound name
[1-(dibutylamino)-3-propylsulfanylpropan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.23886 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.24614 195.2
[M+Na]+ 388.22808 196.3
[M-H]- 364.23158 197.9
[M+NH4]+ 383.27268 208.2
[M+K]+ 404.20202 193.1
[M+H-H2O]+ 348.23612 186.2
[M+HCOO]- 410.23706 210.4
[M+CH3COO]- 424.25271 223.2
[M+Na-2H]- 386.21353 191.4
[M]+ 365.23831 202.8
[M]- 365.23941 202.8
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.