CID 90268626

Methyl 6-(propan-2-yl)pyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C9H12N2O2/c1-6(2)7-4-8(9(12)13-3)11-5-10-7/h4-6H,1-3H3

InChIKey

DRKVALVACDWNRS-UHFFFAOYSA-N

Compound name

methyl 6-propan-2-ylpyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 180.08987 Da
Monoisotopic Mass: 1.6
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]+	181.097146	137.8
[M+Na]+	203.079088	146.1
[M-H]-	179.082594	139.0
[M+NH4]+	198.123693	155.3
[M+K]+	219.053028	145.3
[M+H-H2O]+	163.087130	130.6
[M+HCOO]-	225.088071	158.5
[M+CH3COO]-	239.103721	182.0
[M+Na-2H]-	201.064536	143.1
[M]+	180.08932142	140.0
[M]-	180.09041858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe