CID 3069285

84508-86-1

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1C2COC(O2)(CN1)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C12H13NO4/c14-11(15)8-1-3-9(4-2-8)12-7-13-5-10(17-12)6-16-12/h1-4,10,13H,5-7H2,(H,14,15)
InChIKey
CTJQJLWXRIKRFG-UHFFFAOYSA-N
Compound name
4-(6,8-dioxa-3-azabicyclo[3.2.1]octan-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.08446 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 149.2
[M+Na]+ 258.07368 155.4
[M-H]- 234.07718 152.2
[M+NH4]+ 253.11828 166.4
[M+K]+ 274.04762 154.4
[M+H-H2O]+ 218.08172 143.3
[M+HCOO]- 280.08266 162.7
[M+CH3COO]- 294.09831 160.4
[M+Na-2H]- 256.05913 155.7
[M]+ 235.08391 146.8
[M]- 235.08501 146.8
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.