CID 33329

Lu 5-055 hydrochloride

Structural Information

Molecular Formula
C17H25NOS
SMILES
CC(=O)C1(C2=CC=CC=C2C(S1)(C)C)CCCN(C)C
InChI
InChI=1S/C17H25NOS/c1-13(19)17(11-8-12-18(4)5)15-10-7-6-9-14(15)16(2,3)20-17/h6-7,9-10H,8,11-12H2,1-5H3
InChIKey
TXGUEZWXVQMJEI-UHFFFAOYSA-N
Compound name
1-[1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzothiophen-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.16568 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.17296 167.6
[M+Na]+ 314.15490 174.9
[M-H]- 290.15840 173.2
[M+NH4]+ 309.19950 191.2
[M+K]+ 330.12884 172.2
[M+H-H2O]+ 274.16294 162.8
[M+HCOO]- 336.16388 184.2
[M+CH3COO]- 350.17953 208.5
[M+Na-2H]- 312.14035 168.9
[M]+ 291.16513 173.1
[M]- 291.16623 173.1
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.