CID 33327

Lu 5-044 hydrochloride

Structural Information

Molecular Formula
C22H28N2OS
SMILES
CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)NC3=CC=CC=C3)C
InChI
InChI=1S/C22H28N2OS/c1-21(2)18-13-8-9-14-19(18)22(26-21,15-10-16-24(3)4)20(25)23-17-11-6-5-7-12-17/h5-9,11-14H,10,15-16H2,1-4H3,(H,23,25)
InChIKey
QASADWROXSVRQL-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-3,3-dimethyl-N-phenyl-2-benzothiophene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19223 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19951 188.5
[M+Na]+ 391.18145 194.3
[M-H]- 367.18495 196.6
[M+NH4]+ 386.22605 208.1
[M+K]+ 407.15539 189.9
[M+H-H2O]+ 351.18949 181.3
[M+HCOO]- 413.19043 206.0
[M+CH3COO]- 427.20608 223.1
[M+Na-2H]- 389.16690 190.3
[M]+ 368.19168 192.4
[M]- 368.19278 192.4
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.