CID 978675

301693-79-8

Structural Information

Molecular Formula

C₁₆H₁₄BrNO₄

SMILES

CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)O)Br

InChI

InChI=1S/C16H14BrNO4/c1-10-6-7-14(12(17)8-10)22-9-15(19)18-13-5-3-2-4-11(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)

InChIKey

PGLZNEUYNMYWJS-UHFFFAOYSA-N

Compound name

2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 363.01062 Da
Monoisotopic Mass: 3.9
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]+	364.01790	173.3
[M+Na]+	385.99984	182.3
[M-H]-	362.00334	181.0
[M+NH4]+	381.04444	188.3
[M+K]+	401.97378	170.9
[M+H-H2O]+	346.00788	171.0
[M+HCOO]-	408.00882	192.8
[M+CH3COO]-	422.02447	210.4
[M+Na-2H]-	383.98529	176.4
[M]+	363.01007	192.8
[M]-	363.01117	192.8

Literature stripe

literature stripe

Patent stripe

patents stripe