CID 18453188

4-(2-oxo-1,3-oxazinan-3-yl)benzoic acid

Structural Information

Molecular Formula
C11H11NO4
SMILES
C1CN(C(=O)OC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H11NO4/c13-10(14)8-2-4-9(5-3-8)12-6-1-7-16-11(12)15/h2-5H,1,6-7H2,(H,13,14)
InChIKey
IXFLJRWKXYVANE-UHFFFAOYSA-N
Compound name
4-(2-oxo-1,3-oxazinan-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

221.0688 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.076076 145.7
[M+Na]+ 244.058018 152.1
[M-H]- 220.061524 150.1
[M+NH4]+ 239.102623 160.2
[M+K]+ 260.031958 151.0
[M+H-H2O]+ 204.066060 138.1
[M+HCOO]- 266.067001 163.3
[M+CH3COO]- 280.082651 184.1
[M+Na-2H]- 242.043466 150.3
[M]+ 221.06825142 143.2
[M]- 221.06934858 143.2
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

patents stripe