CID 34483

Lu 5-071 hydrochloride

Structural Information

Molecular Formula
C21H27NO2S
SMILES
CC1(C2=CC=CC=C2C(S1(=O)=O)(CCCN(C)C)C3=CC=CC=C3)C
InChI
InChI=1S/C21H27NO2S/c1-20(2)18-13-8-9-14-19(18)21(25(20,23)24,15-10-16-22(3)4)17-11-6-5-7-12-17/h5-9,11-14H,10,15-16H2,1-4H3
InChIKey
WQVNLAMDZVJKPE-UHFFFAOYSA-N
Compound name
3-(3,3-dimethyl-2,2-dioxo-1-phenyl-2-benzothiophen-1-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.17624 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18352 181.0
[M+Na]+ 380.16546 190.4
[M-H]- 356.16896 190.2
[M+NH4]+ 375.21006 203.8
[M+K]+ 396.13940 186.1
[M+H-H2O]+ 340.17350 174.9
[M+HCOO]- 402.17444 199.3
[M+CH3COO]- 416.19009 217.4
[M+Na-2H]- 378.15091 184.7
[M]+ 357.17569 187.7
[M]- 357.17679 187.7
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.