CID 104020

51940-64-8

Structural Information

Molecular Formula

C₇H₆Cl₂N₂O₂

SMILES

CCOC(=O)C1=CN=C(N=C1Cl)Cl

InChI

InChI=1S/C7H6Cl2N2O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3

InChIKey

SRJBDGLSCPDXBL-UHFFFAOYSA-N

Compound name

ethyl 2,4-dichloropyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 855
Patents: 219.98064 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]+	220.98792	137.6
[M+Na]+	242.96986	148.7
[M-H]-	218.97336	138.4
[M+NH4]+	238.01446	155.0
[M+K]+	258.94380	144.7
[M+H-H2O]+	202.97790	131.9
[M+HCOO]-	264.97884	150.0
[M+CH3COO]-	278.99449	184.9
[M+Na-2H]-	240.95531	143.2
[M]+	219.98009	142.7
[M]-	219.98119	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe