CID 54212

Brn 5752678

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₂

SMILES

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

InChI

InChI=1S/C12H15N3O2/c1-17-12(16)15-11-13-7-10(8-14-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,14,15,16)

InChIKey

WLBGWFKXOHEAKP-UHFFFAOYSA-N

Compound name

methyl 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: 233.11642 Da
Monoisotopic Mass: 1.0
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]+	234.12370	153.0
[M+Na]+	256.10564	158.1
[M-H]-	232.10914	155.1
[M+NH4]+	251.15024	166.7
[M+K]+	272.07958	154.8
[M+H-H2O]+	216.11368	144.0
[M+HCOO]-	278.11462	171.7
[M+CH3COO]-	292.13027	187.7
[M+Na-2H]-	254.09109	158.3
[M]+	233.11587	148.6
[M]-	233.11697	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe