CID 129387452

Rac-(2r,3s)-1-[(tert-butoxy)carbonyl]-3-phenylazetidine-2-carboxylic acid

Structural Information

Molecular Formula
C15H19NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@@H]1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11(12(16)13(17)18)10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,18)/t11-,12-/m1/s1
InChIKey
HXVYFISMZPHYRM-VXGBXAGGSA-N
Compound name
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1314 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 164.4
[M+Na]+ 300.12062 168.9
[M-H]- 276.12412 168.1
[M+NH4]+ 295.16522 172.0
[M+K]+ 316.09456 170.5
[M+H-H2O]+ 260.12866 152.0
[M+HCOO]- 322.12960 180.0
[M+CH3COO]- 336.14525 199.5
[M+Na-2H]- 298.10607 165.5
[M]+ 277.13085 173.8
[M]- 277.13195 173.8
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.