CID 33325

Lu 5-046 hydrochloride

Structural Information

Molecular Formula
C17H25NO2S
SMILES
CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)OC)C
InChI
InChI=1S/C17H25NO2S/c1-16(2)13-9-6-7-10-14(13)17(21-16,15(19)20-5)11-8-12-18(3)4/h6-7,9-10H,8,11-12H2,1-5H3
InChIKey
GHGOLFTXWXLGQZ-UHFFFAOYSA-N
Compound name
methyl 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

307.1606 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16788 172.5
[M+Na]+ 330.14982 181.7
[M+NH4]+ 325.19442 183.6
[M+K]+ 346.12376 171.5
[M-H]- 306.15332 174.7
[M+Na-2H]- 328.13527 178.9
[M]+ 307.16005 175.2
[M]- 307.16115 175.2
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.