CID 122135509

2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1C2CC1(N(C2)C(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C13H13NO3/c15-11(10-4-2-1-3-5-10)14-8-9-6-13(14,7-9)12(16)17/h1-5,9H,6-8H2,(H,16,17)
InChIKey
JNYOJLXLGJTEEB-UHFFFAOYSA-N
Compound name
2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 146.5
[M+Na]+ 254.07876 150.6
[M+NH4]+ 249.12336 152.3
[M+K]+ 270.05270 149.8
[M-H]- 230.08226 142.0
[M+Na-2H]- 252.06421 145.0
[M]+ 231.08899 144.4
[M]- 231.09009 144.4
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