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]+ 292.15434 167.2
[M+Na]+ 314.13628 171.2
[M-H]- 290.13978 171.6
[M+NH4]+ 309.18088 174.7
[M+K]+ 330.11022 172.9
[M+H-H2O]+ 274.14432 153.5
[M+HCOO]- 336.14526 185.4
[M+CH3COO]- 350.16091 205.0
[M+Na-2H]- 312.12173 167.4
[M]+ 291.14651 179.2
[M]- 291.14761 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.