CID 13543372

(s)-4-benzyl-5-oxomorpholine-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1[C@H](N(C(=O)CO1)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H13NO4/c14-11-8-17-7-10(12(15)16)13(11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
InChIKey
LAHROJZLGLNLBT-JTQLQIEISA-N
Compound name
(3S)-4-benzyl-5-oxomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

235.08446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 150.3
[M+Na]+ 258.07368 156.3
[M-H]- 234.07718 154.6
[M+NH4]+ 253.11828 164.2
[M+K]+ 274.04762 155.0
[M+H-H2O]+ 218.08172 142.6
[M+HCOO]- 280.08266 167.6
[M+CH3COO]- 294.09831 187.1
[M+Na-2H]- 256.05913 154.3
[M]+ 235.08391 148.2
[M]- 235.08501 148.2
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