CID 131601

Ibrolipim

Structural Information

Molecular Formula

C₁₉H₂₀BrN₂O₄P

SMILES

CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C#N)OCC

InChI

InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)

InChIKey

KPRTURMJVWXURQ-UHFFFAOYSA-N

Compound name

N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 65
References: 1030
Patents: 450.03442 Da
Monoisotopic Mass: 3.5
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]+	451.041696	199.6
[M+Na]+	473.023638	209.8
[M-H]-	449.027144	204.3
[M+NH4]+	468.068243	210.8
[M+K]+	488.997578	197.5
[M+H-H2O]+	433.031680	187.9
[M+HCOO]-	495.032621	221.6
[M+CH3COO]-	509.048271	235.1
[M+Na-2H]-	471.009086	199.3
[M]+	450.03387142	215.0
[M]-	450.03496858	215.0

Literature stripe

literature stripe

Patent stripe

patents stripe