CID 118042

33210-59-2

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O

SMILES

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

InChI

InChI=1S/C13H17ClN2O/c1-2-17-12(13-15-7-4-8-16-13)10-5-3-6-11(14)9-10/h3,5-6,9,12H,2,4,7-8H2,1H3,(H,15,16)

InChIKey

WYRDRPRHTLDEAT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.10294 Da
Monoisotopic Mass: 2.2
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]+	253.110216	156.4
[M+Na]+	275.092158	162.2
[M-H]-	251.095664	157.9
[M+NH4]+	270.136763	170.4
[M+K]+	291.066098	157.0
[M+H-H2O]+	235.100200	148.0
[M+HCOO]-	297.101141	168.6
[M+CH3COO]-	311.116791	190.2
[M+Na-2H]-	273.077606	160.2
[M]+	252.10239142	154.5
[M]-	252.10348858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe