CID 33679248

1213596-00-9

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

COC(=O)[C@H](C1=CC(=CC=C1)Br)N

InChI

InChI=1S/C9H10BrNO2/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8H,11H2,1H3/t8-/m0/s1

InChIKey

UMYOROLJNUQQTA-QMMMGPOBSA-N

Compound name

methyl (2S)-2-amino-2-(3-bromophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 30
Patents: 242.98949 Da
Monoisotopic Mass: 1.6
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]+	243.996766	145.2
[M+Na]+	265.978708	155.3
[M-H]-	241.982214	150.9
[M+NH4]+	261.023313	165.6
[M+K]+	281.952648	144.9
[M+H-H2O]+	225.986750	144.4
[M+HCOO]-	287.987691	166.1
[M+CH3COO]-	302.003341	190.8
[M+Na-2H]-	263.964156	150.2
[M]+	242.98894142	162.9
[M]-	242.99003858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe