CID 126664198

Rac-(1r,2r,4s,5s)-6-azatricyclo[3.2.1.0,2,4]octan-7-one

Structural Information

Molecular Formula
C7H9NO
SMILES
C1[C@H]2[C@@H]1[C@H]3C[C@@H]2C(=O)N3
InChI
InChI=1S/C7H9NO/c9-7-5-2-6(8-7)4-1-3(4)5/h3-6H,1-2H2,(H,8,9)/t3-,4+,5-,6+/m0/s1
InChIKey
QLLWFAQIJNZQQL-BGPJRJDNSA-N
Compound name
(1S,2S,4R,5R)-6-azatricyclo[3.2.1.02,4]octan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

123.06841 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 127.5
[M+Na]+ 146.057628 139.0
[M-H]- 122.061134 129.9
[M+NH4]+ 141.102233 149.0
[M+K]+ 162.031568 134.2
[M+H-H2O]+ 106.065670 123.1
[M+HCOO]- 168.066611 146.2
[M+CH3COO]- 182.082261 141.1
[M+Na-2H]- 144.043076 132.4
[M]+ 123.06786142 128.4
[M]- 123.06895858 128.4
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

patents stripe