CID 2977517

3-(oxolane-2-amido)benzoic acid

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1CC(OC1)C(=O)NC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(H,13,14)(H,15,16)
InChIKey
HQDKLCORJIEXRD-UHFFFAOYSA-N
Compound name
3-(oxolane-2-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

235.08446 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 151.1
[M+Na]+ 258.073678 155.8
[M-H]- 234.077184 156.8
[M+NH4]+ 253.118283 167.6
[M+K]+ 274.047618 155.0
[M+H-H2O]+ 218.081720 144.5
[M+HCOO]- 280.082661 171.8
[M+CH3COO]- 294.098311 188.0
[M+Na-2H]- 256.059126 153.6
[M]+ 235.08391142 148.8
[M]- 235.08500858 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.