CID 84048094

Methyl 5,6-dichloropyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₆H₄Cl₂N₂O₂

SMILES

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

InChI

InChI=1S/C6H4Cl2N2O2/c1-12-6(11)4-3(7)5(8)10-2-9-4/h2H,1H3

InChIKey

AILDFUWIRMBUCC-UHFFFAOYSA-N

Compound name

methyl 5,6-dichloropyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.96498 Da
Monoisotopic Mass: 2.0
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]+	206.972256	132.9
[M+Na]+	228.954198	144.4
[M-H]-	204.957704	133.9
[M+NH4]+	223.998803	150.9
[M+K]+	244.928138	140.8
[M+H-H2O]+	188.962240	127.5
[M+HCOO]-	250.963181	145.7
[M+CH3COO]-	264.978831	181.9
[M+Na-2H]-	226.939646	139.1
[M]+	205.96443142	137.6
[M]-	205.96552858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe