CID 118041

Brn 0808709

Structural Information

Molecular Formula

C₁₄H₁₈Cl₂N₂O

SMILES

CCOC(C1=CC(=C(C(=C1)C)Cl)Cl)C2=NCCCN2

InChI

InChI=1S/C14H18Cl2N2O/c1-3-19-13(14-17-5-4-6-18-14)10-7-9(2)12(16)11(15)8-10/h7-8,13H,3-6H2,1-2H3,(H,17,18)

InChIKey

UATFZPLWQAQNGN-UHFFFAOYSA-N

Compound name

2-[(3,4-dichloro-5-methylphenyl)-ethoxymethyl]-1,4,5,6-tetrahydropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.07962 Da
Monoisotopic Mass: 3.1
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]+	301.086896	165.5
[M+Na]+	323.068838	173.1
[M-H]-	299.072344	166.8
[M+NH4]+	318.113443	178.7
[M+K]+	339.042778	166.6
[M+H-H2O]+	283.076880	158.0
[M+HCOO]-	345.077821	172.3
[M+CH3COO]-	359.093471	199.9
[M+Na-2H]-	321.054286	166.7
[M]+	300.07907142	166.0
[M]-	300.08016858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.