CID 12400005

2-[(4-bromo-2-methylphenyl)amino]acetic acid

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

CC1=C(C=CC(=C1)Br)NCC(=O)O

InChI

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

InChIKey

VLQCUVXTNBDRRF-UHFFFAOYSA-N

Compound name

2-(4-bromo-2-methylanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 242.98949 Da
Monoisotopic Mass: 2.6
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	143.7
[M+Na]+	265.978708	154.4
[M-H]-	241.982214	148.8
[M+NH4]+	261.023313	163.9
[M+K]+	281.952648	143.0
[M+H-H2O]+	225.986750	143.2
[M+HCOO]-	287.987691	164.6
[M+CH3COO]-	302.003341	190.0
[M+Na-2H]-	263.964156	149.8
[M]+	242.98894142	161.6
[M]-	242.99003858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe