CID 165606425

3-(4-bromophenoxy)-1-[(tert-butoxy)carbonyl]azetidine-3-carboxylic acid

Structural Information

Molecular Formula
C15H18BrNO5
SMILES
CC(C)(C)OC(=O)N1CC(C1)(C(=O)O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H18BrNO5/c1-14(2,3)22-13(20)17-8-15(9-17,12(18)19)21-11-6-4-10(16)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKey
QGZWCVYVQYGNKV-UHFFFAOYSA-N
Compound name
3-(4-bromophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.03683 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.04411 169.2
[M+Na]+ 394.02605 176.9
[M-H]- 370.02955 175.3
[M+NH4]+ 389.07065 179.0
[M+K]+ 409.99999 170.7
[M+H-H2O]+ 354.03409 164.1
[M+HCOO]- 416.03503 182.9
[M+CH3COO]- 430.05068 209.5
[M+Na-2H]- 392.01150 173.3
[M]+ 371.03628 197.7
[M]- 371.03738 197.7
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.