CID 167731839

1-methoxy-3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.1.1]heptane

Structural Information

Molecular Formula
C14H19NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3CC(C3)(C2)OC
InChI
InChI=1S/C14H19NO3S/c1-11-3-5-13(6-4-11)19(16,17)15-9-12-7-14(8-12,10-15)18-2/h3-6,12H,7-10H2,1-2H3
InChIKey
SWCXERQGZIMHBB-UHFFFAOYSA-N
Compound name
1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.10855 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11583 168.5
[M+Na]+ 304.09777 173.3
[M-H]- 280.10127 168.5
[M+NH4]+ 299.14237 182.9
[M+K]+ 320.07171 174.2
[M+H-H2O]+ 264.10581 157.8
[M+HCOO]- 326.10675 174.9
[M+CH3COO]- 340.12240 203.0
[M+Na-2H]- 302.08322 177.6
[M]+ 281.10800 183.5
[M]- 281.10910 183.5
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.