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

25
Patents

249.10011 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10739 154.7
[M+Na]+ 272.08933 161.2
[M-H]- 248.09283 159.2
[M+NH4]+ 267.13393 168.4
[M+K]+ 288.06327 159.7
[M+H-H2O]+ 232.09737 147.0
[M+HCOO]- 294.09831 171.6
[M+CH3COO]- 308.11396 191.4
[M+Na-2H]- 270.07478 157.5
[M]+ 249.09956 153.4
[M]- 249.10066 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