CID 14762937

127792-23-8

Structural Information

Molecular Formula

C₁₄H₁₁BrClNO₂

SMILES

C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Br)Cl

InChI

InChI=1S/C14H11BrClNO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

InChIKey

RABKUCPRNJPBRH-UHFFFAOYSA-N

Compound name

2-[2-(2-bromo-6-chloroanilino)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 338.96616 Da
Monoisotopic Mass: 4.6
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]+	339.973436	165.2
[M+Na]+	361.955378	176.6
[M-H]-	337.958884	173.2
[M+NH4]+	356.999983	182.5
[M+K]+	377.929318	162.5
[M+H-H2O]+	321.963420	164.6
[M+HCOO]-	383.964361	181.6
[M+CH3COO]-	397.980011	204.6
[M+Na-2H]-	359.940826	170.2
[M]+	338.96561142	185.0
[M]-	338.96670858	185.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe