CID 57063961

Tert-butyl 2-chloropyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₂

SMILES

CC(C)(C)OC(=O)C1=NC(=NC=C1)Cl

InChI

InChI=1S/C9H11ClN2O2/c1-9(2,3)14-7(13)6-4-5-11-8(10)12-6/h4-5H,1-3H3

InChIKey

DTBOSTXRCSWYRK-UHFFFAOYSA-N

Compound name

tert-butyl 2-chloropyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 214.0509 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]+	215.05818	144.3
[M+Na]+	237.04012	157.5
[M+NH4]+	232.08472	151.4
[M+K]+	253.01406	152.2
[M-H]-	213.04362	144.0
[M+Na-2H]-	235.02557	150.6
[M]+	214.05035	146.3
[M]-	214.05145	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe