CID 12831721

(1s,4s)-2,5-diazabicyclo[2.2.1]heptan-3-one

Structural Information

Molecular Formula
C5H8N2O
SMILES
C1[C@H]2CN[C@@H]1C(=O)N2
InChI
InChI=1S/C5H8N2O/c8-5-4-1-3(7-5)2-6-4/h3-4,6H,1-2H2,(H,7,8)/t3-,4-/m0/s1
InChIKey
QNXBWPAFCHPJMM-IMJSIDKUSA-N
Compound name
(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

112.06366 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.07094 122.6
[M+Na]+ 135.05288 130.6
[M-H]- 111.05638 120.3
[M+NH4]+ 130.09748 146.4
[M+K]+ 151.02682 128.2
[M+H-H2O]+ 95.060920 117.5
[M+HCOO]- 157.06186 140.1
[M+CH3COO]- 171.07751 135.4
[M+Na-2H]- 133.03833 127.1
[M]+ 112.06311 117.5
[M]- 112.06421 117.5
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

patents stripe