CID 135741812

2416243-11-1

Structural Information

Molecular Formula

C₇H₈N₂O₃

SMILES

CCC1=NC(=CC(=O)N1)C(=O)O

InChI

InChI=1S/C7H8N2O3/c1-2-5-8-4(7(11)12)3-6(10)9-5/h3H,2H2,1H3,(H,11,12)(H,8,9,10)

InChIKey

BXQWLKTVPZPPAX-UHFFFAOYSA-N

Compound name

2-ethyl-6-oxo-1H-pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 168.0535 Da
Monoisotopic Mass: -0.5
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]+	169.06078	132.0
[M+Na]+	191.04272	141.5
[M-H]-	167.04622	131.0
[M+NH4]+	186.08732	148.7
[M+K]+	207.01666	138.8
[M+H-H2O]+	151.05076	125.6
[M+HCOO]-	213.05170	151.6
[M+CH3COO]-	227.06735	173.2
[M+Na-2H]-	189.02817	137.6
[M]+	168.05295	131.5
[M]-	168.05405	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe