CID 2734523

(1s,4r)-2-azabicyclo[2.2.1]heptan-3-one

Structural Information

Molecular Formula
C6H9NO
SMILES
C1C[C@H]2C[C@@H]1C(=O)N2
InChI
InChI=1S/C6H9NO/c8-6-4-1-2-5(3-4)7-6/h4-5H,1-3H2,(H,7,8)/t4-,5+/m1/s1
InChIKey
UIVLZOWDXYXITH-UHNVWZDZSA-N
Compound name
(1S,4R)-2-azabicyclo[2.2.1]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

111.06841 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 122.3
[M+Na]+ 134.05763 130.3
[M-H]- 110.06113 122.6
[M+NH4]+ 129.10223 148.2
[M+K]+ 150.03157 128.5
[M+H-H2O]+ 94.065670 117.9
[M+HCOO]- 156.06661 142.3
[M+CH3COO]- 170.08226 164.8
[M+Na-2H]- 132.04308 127.0
[M]+ 111.06786 118.8
[M]- 111.06896 118.8
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