CID 28431396

Methyl 2-{[(4-bromophenyl)methyl]amino}acetate hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

COC(=O)CNCC1=CC=C(C=C1)Br

InChI

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

InChIKey

FGHOOSWZOCWTJI-UHFFFAOYSA-N

Compound name

methyl 2-[(4-bromophenyl)methylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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	148.2
[M+Na]+	279.994348	158.2
[M-H]-	255.997854	154.2
[M+NH4]+	275.038953	168.4
[M+K]+	295.968288	147.4
[M+H-H2O]+	240.002390	147.2
[M+HCOO]-	302.003331	170.3
[M+CH3COO]-	316.018981	193.4
[M+Na-2H]-	277.979796	155.0
[M]+	257.00458142	167.8
[M]-	257.00567858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe