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]+ 344.16788 176.8
[M+Na]+ 366.14982 186.7
[M-H]- 342.15332 184.8
[M+NH4]+ 361.19442 199.6
[M+K]+ 382.12376 181.1
[M+H-H2O]+ 326.15786 171.0
[M+HCOO]- 388.15880 195.1
[M+CH3COO]- 402.17445 211.2
[M+Na-2H]- 364.13527 181.8
[M]+ 343.16005 182.1
[M]- 343.16115 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.