CID 33323

Lu 5-042 hydrochloride

Structural Information

Molecular Formula
C18H27NO2S
SMILES
CCOC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCCN(C)C
InChI
InChI=1S/C18H27NO2S/c1-6-21-16(20)18(12-9-13-19(4)5)15-11-8-7-10-14(15)17(2,3)22-18/h7-8,10-11H,6,9,12-13H2,1-5H3
InChIKey
DVTIHKXRWQADCC-UHFFFAOYSA-N
Compound name
ethyl 1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzothiophene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.17624 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18352 176.8
[M+Na]+ 344.16546 185.7
[M+NH4]+ 339.21006 187.7
[M+K]+ 360.13940 175.4
[M-H]- 320.16896 178.9
[M+Na-2H]- 342.15091 182.9
[M]+ 321.17569 179.4
[M]- 321.17679 179.4
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.