CID 165675121

1823816-67-6

Structural Information

Molecular Formula

C₁₇H₂₂BrNO₄

SMILES

CC(C)(C)OC(=O)N1CCC(C1)(CC(=O)O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-9-8-17(11-19,10-14(20)21)12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3,(H,20,21)

InChIKey

NXKNNHMLIPMREJ-UHFFFAOYSA-N

Compound name

2-[3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 383.0732 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	384.080476	183.0
[M+Na]+	406.062418	191.6
[M-H]-	382.065924	189.3
[M+NH4]+	401.107023	200.2
[M+K]+	422.036358	181.2
[M+H-H2O]+	366.070460	183.1
[M+HCOO]-	428.071401	197.0
[M+CH3COO]-	442.087051	208.8
[M+Na-2H]-	404.047866	184.5
[M]+	383.07265142	201.9
[M]-	383.07374858	201.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.