CID 16227921

2-{[(2-bromophenyl)methyl]amino}acetic acid

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

C1=CC=C(C(=C1)CNCC(=O)O)Br

InChI

InChI=1S/C9H10BrNO2/c10-8-4-2-1-3-7(8)5-11-6-9(12)13/h1-4,11H,5-6H2,(H,12,13)

InChIKey

KHUZHEPVJSJMMQ-UHFFFAOYSA-N

Compound name

2-[(2-bromophenyl)methylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 242.98949 Da
Monoisotopic Mass: -0.7
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	144.2
[M+Na]+	265.978708	154.0
[M-H]-	241.982214	148.9
[M+NH4]+	261.023313	164.1
[M+K]+	281.952648	142.6
[M+H-H2O]+	225.986750	143.5
[M+HCOO]-	287.987691	165.1
[M+CH3COO]-	302.003341	188.8
[M+Na-2H]-	263.964156	150.9
[M]+	242.98894142	161.7
[M]-	242.99003858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe