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

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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 164.8
[M+Na]+ 534.96948 157.8
[M+NH4]+ 530.01408 167.0
[M+K]+ 550.94342 163.1
[M-H]- 510.97298 164.6
[M+Na-2H]- 532.95493 164.8
[M]+ 511.97971 163.2
[M]- 511.98081 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.