CID 5276673

Chembl189878

Structural Information

Molecular Formula

C₁₅H₁₅BrN₂O₄

SMILES

C1=CC(=CC=C1CCCC(=O)O)CN2C=C(C(=O)NC2=O)Br

InChI

InChI=1S/C15H15BrN2O4/c16-12-9-18(15(22)17-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(19)20/h4-7,9H,1-3,8H2,(H,19,20)(H,17,21,22)

InChIKey

ZFEWLYYEONBBQQ-UHFFFAOYSA-N

Compound name

4-[4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]phenyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 366.0215 Da
Monoisotopic Mass: 1.7
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]+	367.02878	170.0
[M+Na]+	389.01072	181.2
[M-H]-	365.01422	174.4
[M+NH4]+	384.05532	182.4
[M+K]+	404.98466	167.9
[M+H-H2O]+	349.01876	167.6
[M+HCOO]-	411.01970	186.2
[M+CH3COO]-	425.03535	206.1
[M+Na-2H]-	386.99617	173.8
[M]+	366.02095	189.7
[M]-	366.02205	189.7

Literature stripe

literature stripe

Patent stripe

patents stripe