CID 84647602

2-azabicyclo[2.1.1]hexan-3-one

Structural Information

Molecular Formula
C5H7NO
SMILES
C1C2CC1NC2=O
InChI
InChI=1S/C5H7NO/c7-5-3-1-4(2-3)6-5/h3-4H,1-2H2,(H,6,7)
InChIKey
VCBNATUBBVFIIW-UHFFFAOYSA-N
Compound name
2-azabicyclo[2.1.1]hexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

97.052765 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 119.9
[M+Na]+ 120.041983 127.2
[M-H]- 96.045489 119.1
[M+NH4]+ 115.086588 142.1
[M+K]+ 136.015923 128.6
[M+H-H2O]+ 80.050025 113.0
[M+HCOO]- 142.050966 137.5
[M+CH3COO]- 156.066616 133.5
[M+Na-2H]- 118.027431 127.8
[M]+ 97.05221642 130.3
[M]- 97.05331358 130.3
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