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]+ 372.044106 169.2
[M+Na]+ 394.026048 176.9
[M-H]- 370.029554 175.3
[M+NH4]+ 389.070653 179.0
[M+K]+ 409.999988 170.7
[M+H-H2O]+ 354.034090 164.1
[M+HCOO]- 416.035031 182.9
[M+CH3COO]- 430.050681 209.5
[M+Na-2H]- 392.011496 173.3
[M]+ 371.03628142 197.7
[M]- 371.03737858 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.