CID 44558542

5-(benzyloxy)-2-chloropyrimidine

Structural Information

Molecular Formula

C₁₁H₉ClN₂O

SMILES

C1=CC=C(C=C1)COC2=CN=C(N=C2)Cl

InChI

InChI=1S/C11H9ClN2O/c12-11-13-6-10(7-14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2

InChIKey

XOCCSJLRSSDCLM-UHFFFAOYSA-N

Compound name

2-chloro-5-phenylmethoxypyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 199
Patents: 220.04034 Da
Monoisotopic Mass: 2.6
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]+	221.047616	143.9
[M+Na]+	243.029558	153.4
[M-H]-	219.033064	147.6
[M+NH4]+	238.074163	160.1
[M+K]+	259.003498	148.6
[M+H-H2O]+	203.037600	135.5
[M+HCOO]-	265.038541	162.0
[M+CH3COO]-	279.054191	156.7
[M+Na-2H]-	241.015006	152.5
[M]+	220.03979142	146.6
[M]-	220.04088858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe