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]+ 236.09174 151.1
[M+Na]+ 258.07368 155.8
[M-H]- 234.07718 156.8
[M+NH4]+ 253.11828 167.6
[M+K]+ 274.04762 155.0
[M+H-H2O]+ 218.08172 144.5
[M+HCOO]- 280.08266 171.8
[M+CH3COO]- 294.09831 188.0
[M+Na-2H]- 256.05913 153.6
[M]+ 235.08391 148.8
[M]- 235.08501 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.