CID 66392902

4-{8-oxa-3-azabicyclo[3.2.1]octan-3-yl}benzoic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
C1CC2CN(CC1O2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C13H15NO3/c15-13(16)9-1-3-10(4-2-9)14-7-11-5-6-12(8-14)17-11/h1-4,11-12H,5-8H2,(H,15,16)
InChIKey
JWCLVRMDDQQZRW-UHFFFAOYSA-N
Compound name
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1052 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 150.4
[M+Na]+ 256.09442 156.3
[M-H]- 232.09792 154.0
[M+NH4]+ 251.13902 168.0
[M+K]+ 272.06836 154.3
[M+H-H2O]+ 216.10246 143.8
[M+HCOO]- 278.10340 165.8
[M+CH3COO]- 292.11905 161.8
[M+Na-2H]- 254.07987 154.2
[M]+ 233.10465 148.0
[M]- 233.10575 148.0
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

No patent data available for this compound.