CID 65645017

28565-18-6

Structural Information

Molecular Formula

C₉H₇ClN₂O

SMILES

CC1=NC(=CC(=N1)Cl)C2=CC=CO2

InChI

InChI=1S/C9H7ClN2O/c1-6-11-7(5-9(10)12-6)8-3-2-4-13-8/h2-5H,1H3

InChIKey

BLDDCNKFHYWKAO-UHFFFAOYSA-N

Compound name

4-chloro-6-(furan-2-yl)-2-methylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 194.02469 Da
Monoisotopic Mass: 2.3
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]+	195.03197	137.2
[M+Na]+	217.01391	148.6
[M-H]-	193.01741	142.4
[M+NH4]+	212.05851	155.5
[M+K]+	232.98785	145.5
[M+H-H2O]+	177.02195	129.9
[M+HCOO]-	239.02289	155.8
[M+CH3COO]-	253.03854	151.5
[M+Na-2H]-	214.99936	143.9
[M]+	194.02414	140.9
[M]-	194.02524	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe