CID 86730031

(3s)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

C1CC(C[C@H]1C2=CC=C(C=C2)Br)(C(=O)O)N

InChI

InChI=1S/C12H14BrNO2/c13-10-3-1-8(2-4-10)9-5-6-12(14,7-9)11(15)16/h1-4,9H,5-7,14H2,(H,15,16)/t9-,12?/m0/s1

InChIKey

HXBKFSNTNCFTHX-QHGLUPRGSA-N

Compound name

(3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 283.02078 Da
Monoisotopic Mass: -0.3
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]+	284.028056	158.4
[M+Na]+	306.009998	168.0
[M-H]-	282.013504	165.8
[M+NH4]+	301.054603	180.0
[M+K]+	321.983938	156.2
[M+H-H2O]+	266.018040	158.5
[M+HCOO]-	328.018981	177.3
[M+CH3COO]-	342.034631	194.0
[M+Na-2H]-	303.995446	161.3
[M]+	283.02023142	172.6
[M]-	283.02132858	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe