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

1
Patents

277.1314 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.138676 164.4
[M+Na]+ 300.120618 168.9
[M-H]- 276.124124 168.1
[M+NH4]+ 295.165223 172.0
[M+K]+ 316.094558 170.5
[M+H-H2O]+ 260.128660 152.0
[M+HCOO]- 322.129601 180.0
[M+CH3COO]- 336.145251 199.5
[M+Na-2H]- 298.106066 165.5
[M]+ 277.13085142 173.8
[M]- 277.13194858 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

patents stripe