CID 19507

Quinuclidin-3-one

Structural Information

Molecular Formula
C7H11NO
SMILES
C1CN2CCC1C(=O)C2
InChI
InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2
InChIKey
ZKMZPXWMMSBLNO-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

2458
Patents

125.08406 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.09134 122.9
[M+Na]+ 148.07328 128.2
[M-H]- 124.07678 118.7
[M+NH4]+ 143.11788 148.3
[M+K]+ 164.04722 126.8
[M+H-H2O]+ 108.08132 118.3
[M+HCOO]- 170.08226 135.0
[M+CH3COO]- 184.09791 134.7
[M+Na-2H]- 146.05873 135.4
[M]+ 125.08351 122.7
[M]- 125.08461 122.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe