CID 364718

Nsc631376

Structural Information

Molecular Formula
C16H21NO2S
SMILES
CCC1C2CCC(N1S(=O)(=O)C3=CC=C(C=C3)C)C=C2
InChI
InChI=1S/C16H21NO2S/c1-3-16-13-6-8-14(9-7-13)17(16)20(18,19)15-10-4-12(2)5-11-15/h4-6,8,10-11,13-14,16H,3,7,9H2,1-2H3
InChIKey
VUNDHLBRNALYJS-UHFFFAOYSA-N
Compound name
3-ethyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.1293 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.13658 167.5
[M+Na]+ 314.11852 173.1
[M-H]- 290.12202 165.9
[M+NH4]+ 309.16312 186.8
[M+K]+ 330.09246 169.5
[M+H-H2O]+ 274.12656 161.7
[M+HCOO]- 336.12750 173.1
[M+CH3COO]- 350.14315 176.6
[M+Na-2H]- 312.10397 176.4
[M]+ 291.12875 173.0
[M]- 291.12985 173.0
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.