CID 21921420

99359-32-7

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

COC(=O)C(CC1=CC=C(C=C1)Br)N

InChI

InChI=1S/C10H12BrNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3

InChIKey

YQWYXOBDKUWXCE-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(4-bromophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 257.00513 Da
Monoisotopic Mass: 1.9
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]+	258.012406	149.9
[M+Na]+	279.994348	159.5
[M-H]-	255.997854	155.4
[M+NH4]+	275.038953	169.7
[M+K]+	295.968288	148.9
[M+H-H2O]+	240.002390	148.9
[M+HCOO]-	302.003331	170.4
[M+CH3COO]-	316.018981	193.7
[M+Na-2H]-	277.979796	154.3
[M]+	257.00458142	167.9
[M]-	257.00567858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe