CID 39240399

1181448-06-5

Structural Information

Molecular Formula

C₈H₉ClN₂O₂

SMILES

CC(C)C1=CC(=NC(=N1)Cl)C(=O)O

InChI

InChI=1S/C8H9ClN2O2/c1-4(2)5-3-6(7(12)13)11-8(9)10-5/h3-4H,1-2H3,(H,12,13)

InChIKey

OSIWTOMGBYRJLJ-UHFFFAOYSA-N

Compound name

2-chloro-6-propan-2-ylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.03525 Da
Monoisotopic Mass: 2.2
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]+	201.042526	137.6
[M+Na]+	223.024468	147.4
[M-H]-	199.027974	137.7
[M+NH4]+	218.069073	154.6
[M+K]+	238.998408	144.1
[M+H-H2O]+	183.032510	131.7
[M+HCOO]-	245.033451	152.5
[M+CH3COO]-	259.049101	182.1
[M+Na-2H]-	221.009916	141.8
[M]+	200.03470142	139.9
[M]-	200.03579858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.