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

9
Patents

112.06366 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.070936 122.6
[M+Na]+ 135.052878 130.6
[M-H]- 111.056384 120.3
[M+NH4]+ 130.097483 146.4
[M+K]+ 151.026818 128.2
[M+H-H2O]+ 95.060920 117.5
[M+HCOO]- 157.061861 140.1
[M+CH3COO]- 171.077511 135.4
[M+Na-2H]- 133.038326 127.1
[M]+ 112.06311142 117.5
[M]- 112.06420858 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