CID 26604

Hsdb 2677

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₂

SMILES

CCOC(=O)CC1=CN=C(N=C1Cl)C

InChI

InChI=1S/C9H11ClN2O2/c1-3-14-8(13)4-7-5-11-6(2)12-9(7)10/h5H,3-4H2,1-2H3

InChIKey

UXHQKBUDSNPVJV-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chloro-2-methylpyrimidin-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 214.0509 Da
Monoisotopic Mass: 1.7
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]+	215.05818	142.3
[M+Na]+	237.04012	152.4
[M-H]-	213.04362	143.5
[M+NH4]+	232.08472	159.6
[M+K]+	253.01406	149.3
[M+H-H2O]+	197.04816	135.7
[M+HCOO]-	259.04910	159.3
[M+CH3COO]-	273.06475	186.1
[M+Na-2H]-	235.02557	147.6
[M]+	214.05035	147.3
[M]-	214.05145	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe