CID 124582532

Rac-2,4-diethyl (2r,4r)-1-benzylazetidine-2,4-dicarboxylate

Structural Information

Molecular Formula
C16H21NO4
SMILES
CCOC(=O)[C@@H]1C[C@H](N1CC2=CC=CC=C2)C(=O)OCC
InChI
InChI=1S/C16H21NO4/c1-3-20-15(18)13-10-14(16(19)21-4-2)17(13)11-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKey
DXLXLBWDINXHBH-KBPBESRZSA-N
Compound name
diethyl (2S,4S)-1-benzylazetidine-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.154336 167.2
[M+Na]+ 314.136278 171.2
[M-H]- 290.139784 171.6
[M+NH4]+ 309.180883 174.7
[M+K]+ 330.110218 172.9
[M+H-H2O]+ 274.144320 153.5
[M+HCOO]- 336.145261 185.4
[M+CH3COO]- 350.160911 205.0
[M+Na-2H]- 312.121726 167.4
[M]+ 291.14651142 179.2
[M]- 291.14760858 179.2
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

No patent data available for this compound.