CID 155822370

3,3-dimethyl-2-(pyrimidin-4-yl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

CC(C)(C)C(C1=NC=NC=C1)C(=O)O

InChI

InChI=1S/C10H14N2O2/c1-10(2,3)8(9(13)14)7-4-5-11-6-12-7/h4-6,8H,1-3H3,(H,13,14)

InChIKey

HPSYHBKAEKSESC-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-pyrimidin-4-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.10553 Da
Monoisotopic Mass: 1.5
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]+	195.112806	143.5
[M+Na]+	217.094748	150.4
[M-H]-	193.098254	143.2
[M+NH4]+	212.139353	159.6
[M+K]+	233.068688	148.9
[M+H-H2O]+	177.102790	136.8
[M+HCOO]-	239.103731	160.8
[M+CH3COO]-	253.119381	181.6
[M+Na-2H]-	215.080196	149.2
[M]+	194.10498142	143.3
[M]-	194.10607858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.