CID 3040171

51734-64-6

Structural Information

Molecular Formula
C22H37NO2S
SMILES
CCCCN(CCCC)CC(CSCCCC)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C22H37NO2S/c1-4-7-15-23(16-8-5-2)18-21(19-26-17-9-6-3)25-22(24)20-13-11-10-12-14-20/h10-14,21H,4-9,15-19H2,1-3H3
InChIKey
MTHQORSBTOQCFJ-UHFFFAOYSA-N
Compound name
[1-butylsulfanyl-3-(dibutylamino)propan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.2545 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.26178 199.6
[M+Na]+ 402.24372 200.3
[M-H]- 378.24722 202.1
[M+NH4]+ 397.28832 212.0
[M+K]+ 418.21766 196.8
[M+H-H2O]+ 362.25176 190.4
[M+HCOO]- 424.25270 214.4
[M+CH3COO]- 438.26835 226.1
[M+Na-2H]- 400.22917 195.3
[M]+ 379.25395 207.5
[M]- 379.25505 207.5
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.