CID 55284444

Rac-(1r,4s)-2-azabicyclo[2.2.0]hex-5-en-3-one

Structural Information

Molecular Formula
C5H5NO
SMILES
C1=C[C@@H]2[C@H]1C(=O)N2
InChI
InChI=1S/C5H5NO/c7-5-3-1-2-4(3)6-5/h1-4H,(H,6,7)/t3-,4+/m0/s1
InChIKey
KPCCPWBBOMBLEC-IUYQGCFVSA-N
Compound name
(1R,4S)-2-azabicyclo[2.2.0]hex-5-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

95.03712 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.044396 108.2
[M+Na]+ 118.02634 115.2
[M-H]- 94.029844 110.7
[M+NH4]+ 113.07094 117.5
[M+K]+ 134.00028 119.4
[M+H-H2O]+ 78.034380 94.9
[M+HCOO]- 140.03532 126.9
[M+CH3COO]- 154.05097 178.2
[M+Na-2H]- 116.01179 116.6
[M]+ 95.036571 123.7
[M]- 95.037669 123.7
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

No patent data available for this compound.