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 157.9
[M+Na]+ 254.07876 163.2
[M-H]- 230.08226 159.8
[M+NH4]+ 249.12336 176.1
[M+K]+ 270.05270 163.5
[M+H-H2O]+ 214.08680 149.4
[M+HCOO]- 276.08774 172.6
[M+CH3COO]- 290.10339 191.6
[M+Na-2H]- 252.06421 162.1
[M]+ 231.08899 169.7
[M]- 231.09009 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