CID 3078271

7-benzyl-3-((thienyl-2-yl)sulfonyl)-9,9-dimethyl-3,7-diazabicyclo(3.3.1)nonane tartrate

Structural Information

Molecular Formula
C20H26N2O2S2
SMILES
CC1(C2CN(CC1CN(C2)S(=O)(=O)C3=CC=CS3)CC4=CC=CC=C4)C
InChI
InChI=1S/C20H26N2O2S2/c1-20(2)17-12-21(11-16-7-4-3-5-8-16)13-18(20)15-22(14-17)26(23,24)19-9-6-10-25-19/h3-10,17-18H,11-15H2,1-2H3
InChIKey
MVMHAUJSOGVMEV-UHFFFAOYSA-N
Compound name
3-benzyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

390.1436 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15088 191.0
[M+Na]+ 413.13282 197.9
[M-H]- 389.13632 195.9
[M+NH4]+ 408.17742 205.8
[M+K]+ 429.10676 192.0
[M+H-H2O]+ 373.14086 184.1
[M+HCOO]- 435.14180 195.0
[M+CH3COO]- 449.15745 199.2
[M+Na-2H]- 411.11827 191.8
[M]+ 390.14305 191.6
[M]- 390.14415 191.6
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

patents stripe