CID 34485

Lu 5-069 oxalate

Structural Information

Molecular Formula
C20H25NO2S
SMILES
CC1(C2=CC=CC=C2C(S1(=O)=O)(CCCNC)C3=CC=CC=C3)C
InChI
InChI=1S/C20H25NO2S/c1-19(2)17-12-7-8-13-18(17)20(24(19,22)23,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
InChIKey
XKBLETDURXGWOK-UHFFFAOYSA-N
Compound name
3-(3,3-dimethyl-2,2-dioxo-1-phenyl-2-benzothiophen-1-yl)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1606 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.167876 176.8
[M+Na]+ 366.149818 186.7
[M-H]- 342.153324 184.8
[M+NH4]+ 361.194423 199.6
[M+K]+ 382.123758 181.1
[M+H-H2O]+ 326.157860 171.0
[M+HCOO]- 388.158801 195.1
[M+CH3COO]- 402.174451 211.2
[M+Na-2H]- 364.135266 181.8
[M]+ 343.16005142 182.1
[M]- 343.16114858 182.1
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.