CID 33321

Lu 5-040 hydrochloride

Structural Information

Molecular Formula
C16H24N2OS
SMILES
CC1(C2=CC=CC=C2C(S1)(CCCN(C)C)C(=O)N)C
InChI
InChI=1S/C16H24N2OS/c1-15(2)12-8-5-6-9-13(12)16(20-15,14(17)19)10-7-11-18(3)4/h5-6,8-9H,7,10-11H2,1-4H3,(H2,17,19)
InChIKey
DIIJOBVIRQKIBF-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzothiophene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.16095 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16823 167.0
[M+Na]+ 315.15017 173.8
[M-H]- 291.15367 171.9
[M+NH4]+ 310.19477 189.8
[M+K]+ 331.12411 170.9
[M+H-H2O]+ 275.15821 162.0
[M+HCOO]- 337.15915 184.2
[M+CH3COO]- 351.17480 209.8
[M+Na-2H]- 313.13562 168.5
[M]+ 292.16040 170.4
[M]- 292.16150 170.4
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.