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

1
Patents

235.08446 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 149.2
[M+Na]+ 258.073678 155.4
[M-H]- 234.077184 152.2
[M+NH4]+ 253.118283 166.4
[M+K]+ 274.047618 154.4
[M+H-H2O]+ 218.081720 143.3
[M+HCOO]- 280.082661 162.7
[M+CH3COO]- 294.098311 160.4
[M+Na-2H]- 256.059126 155.7
[M]+ 235.08391142 146.8
[M]- 235.08500858 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.