CID 52903634

22384-58-3

Structural Information

Molecular Formula

C₇H₇BrN₂O₄

SMILES

C1=C(C(=O)NC(=O)N1CCC(=O)O)Br

InChI

InChI=1S/C7H7BrN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14)

InChIKey

QPUZMEJUORRXBG-UHFFFAOYSA-N

Compound name

3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 261.95892 Da
Monoisotopic Mass: -0.4
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]+	262.96620	139.2
[M+Na]+	284.94814	152.2
[M-H]-	260.95164	141.1
[M+NH4]+	279.99274	155.9
[M+K]+	300.92208	140.4
[M+H-H2O]+	244.95618	138.5
[M+HCOO]-	306.95712	156.8
[M+CH3COO]-	320.97277	186.3
[M+Na-2H]-	282.93359	145.4
[M]+	261.95837	158.2
[M]-	261.95947	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe