CID 3061018

78533-62-7

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₂

SMILES

CCOC(=O)NC1=NCC(CN1)C2=CC=CC=C2

InChI

InChI=1S/C13H17N3O2/c1-2-18-13(17)16-12-14-8-11(9-15-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,14,15,16,17)

InChIKey

VGJBVNUSYWXMHD-UHFFFAOYSA-N

Compound name

ethyl N-(5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 247.13208 Da
Monoisotopic Mass: 1.4
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]+	248.13936	157.4
[M+Na]+	270.12130	162.1
[M-H]-	246.12480	159.3
[M+NH4]+	265.16590	170.6
[M+K]+	286.09524	158.5
[M+H-H2O]+	230.12934	148.3
[M+HCOO]-	292.13028	175.8
[M+CH3COO]-	306.14593	190.7
[M+Na-2H]-	268.10675	162.2
[M]+	247.13153	153.4
[M]-	247.13263	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe