CID 49042

Brn 3143462

Structural Information

Molecular Formula
C17H27NO2S
SMILES
CCCCSC1=CC=CC(=C1)C(=O)OCCN(CC)CC
InChI
InChI=1S/C17H27NO2S/c1-4-7-13-21-16-10-8-9-15(14-16)17(19)20-12-11-18(5-2)6-3/h8-10,14H,4-7,11-13H2,1-3H3
InChIKey
LIBWXHCXIMWBDC-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-butylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.17624 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.18352 175.8
[M+Na]+ 332.16546 185.5
[M+NH4]+ 327.21006 183.2
[M+K]+ 348.13940 176.5
[M-H]- 308.16896 178.2
[M+Na-2H]- 330.15091 180.1
[M]+ 309.17569 178.2
[M]- 309.17679 178.2
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.