CID 3078262

3-butyl-7-((4,5-dibromo-2-thienyl)sulfonyl)-9,9-dimethyl-3,7-diazabicyclo(3.3.1)nonane

Structural Information

Molecular Formula
C17H26Br2N2O2S2
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=CC(=C(S3)Br)Br
InChI
InChI=1S/C17H26Br2N2O2S2/c1-4-5-6-20-8-12-10-21(11-13(9-20)17(12,2)3)25(22,23)15-7-14(18)16(19)24-15/h7,12-13H,4-6,8-11H2,1-3H3
InChIKey
PCTRGNZMGSLVKE-UHFFFAOYSA-N
Compound name
3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.98026 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.98754 162.7
[M+Na]+ 534.96948 173.7
[M-H]- 510.97298 168.8
[M+NH4]+ 530.01408 179.0
[M+K]+ 550.94342 157.8
[M+H-H2O]+ 494.97752 173.4
[M+HCOO]- 556.97846 163.9
[M+CH3COO]- 570.99411 230.8
[M+Na-2H]- 532.95493 166.9
[M]+ 511.97971 199.1
[M]- 511.98081 199.1
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.