CID 77230305

681851-25-2

Structural Information

Molecular Formula
C13H15NO4
SMILES
C[C@@H]1[C@H](N(C(=O)CO1)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H15NO4/c1-9-12(13(16)17)14(11(15)8-18-9)7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,16,17)/t9-,12+/m1/s1
InChIKey
UWKSAFKXCAKKDJ-SKDRFNHKSA-N
Compound name
(2R,3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

249.10011 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.107386 154.7
[M+Na]+ 272.089328 161.2
[M-H]- 248.092834 159.2
[M+NH4]+ 267.133933 168.4
[M+K]+ 288.063268 159.7
[M+H-H2O]+ 232.097370 147.0
[M+HCOO]- 294.098311 171.6
[M+CH3COO]- 308.113961 191.4
[M+Na-2H]- 270.074776 157.5
[M]+ 249.09956142 153.4
[M]- 249.10065858 153.4
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