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

71
Patents

235.08446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 150.3
[M+Na]+ 258.073678 156.3
[M-H]- 234.077184 154.6
[M+NH4]+ 253.118283 164.2
[M+K]+ 274.047618 155.0
[M+H-H2O]+ 218.081720 142.6
[M+HCOO]- 280.082661 167.6
[M+CH3COO]- 294.098311 187.1
[M+Na-2H]- 256.059126 154.3
[M]+ 235.08391142 148.2
[M]- 235.08500858 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