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

2
Patents

231.08954 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 157.9
[M+Na]+ 254.078758 163.2
[M-H]- 230.082264 159.8
[M+NH4]+ 249.123363 176.1
[M+K]+ 270.052698 163.5
[M+H-H2O]+ 214.086800 149.4
[M+HCOO]- 276.087741 172.6
[M+CH3COO]- 290.103391 191.6
[M+Na-2H]- 252.064206 162.1
[M]+ 231.08899142 169.7
[M]- 231.09008858 169.7
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