CID 86598738

853680-81-6

Structural Information

Molecular Formula

C₈H₈Cl₂N₂O₂

SMILES

CC(C1=C(N=CN=C1Cl)Cl)C(=O)OC

InChI

InChI=1S/C8H8Cl2N2O2/c1-4(8(13)14-2)5-6(9)11-3-12-7(5)10/h3-4H,1-2H3

InChIKey

IIXYHUAWJVEBDO-UHFFFAOYSA-N

Compound name

methyl 2-(4,6-dichloropyrimidin-5-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 233.99628 Da
Monoisotopic Mass: 2.5
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]+	235.00356	141.3
[M+Na]+	256.98550	151.8
[M-H]-	232.98900	142.1
[M+NH4]+	252.03010	158.1
[M+K]+	272.95944	148.0
[M+H-H2O]+	216.99354	135.6
[M+HCOO]-	278.99448	152.6
[M+CH3COO]-	293.01013	188.7
[M+Na-2H]-	254.97095	145.4
[M]+	233.99573	146.3
[M]-	233.99683	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe