CID 98041379

2-[3-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]azetidin-3-yl]acetic acid

Structural Information

Molecular Formula
C16H20BrNO4
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CC(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H20BrNO4/c1-15(2,3)22-14(21)18-9-16(10-18,8-13(19)20)11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKey
JUPFURVBVULCCK-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.05756 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06484 172.0
[M+Na]+ 392.04678 179.6
[M-H]- 368.05028 178.1
[M+NH4]+ 387.09138 182.1
[M+K]+ 408.02072 172.5
[M+H-H2O]+ 352.05482 167.0
[M+HCOO]- 414.05576 185.3
[M+CH3COO]- 428.07141 210.2
[M+Na-2H]- 390.03223 175.4
[M]+ 369.05701 199.5
[M]- 369.05811 199.5
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.