CID 118049

Brn 0809695

Structural Information

Molecular Formula

C₁₃H₁₆Cl₂N₂O

SMILES

CCOC(C1=C(C=CC=C1Cl)Cl)C2=NCCCN2

InChI

InChI=1S/C13H16Cl2N2O/c1-2-18-12(13-16-7-4-8-17-13)11-9(14)5-3-6-10(11)15/h3,5-6,12H,2,4,7-8H2,1H3,(H,16,17)

InChIKey

YNBCYQOZRYKLMD-UHFFFAOYSA-N

Compound name

2-[(2,6-dichlorophenyl)-ethoxymethyl]-1,4,5,6-tetrahydropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 286.06396 Da
Monoisotopic Mass: 2.8
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]+	287.071236	161.0
[M+Na]+	309.053178	168.0
[M-H]-	285.056684	162.0
[M+NH4]+	304.097783	174.4
[M+K]+	325.027118	161.7
[M+H-H2O]+	269.061220	153.3
[M+HCOO]-	331.062161	168.0
[M+CH3COO]-	345.077811	195.8
[M+Na-2H]-	307.038626	163.3
[M]+	286.06341142	160.7
[M]-	286.06450858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe