CID 3087472

Crl 41378

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CC(=O)N1CC(CN=C1)C2=CC=CC=C2

InChI

InChI=1S/C12H14N2O/c1-10(15)14-8-12(7-13-9-14)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3

InChIKey

XCJATRYZNFIDNY-UHFFFAOYSA-N

Compound name

1-(5-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 202.11061 Da
Monoisotopic Mass: 0.9
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]+	203.11789	145.2
[M+Na]+	225.09983	151.7
[M-H]-	201.10333	148.7
[M+NH4]+	220.14443	161.2
[M+K]+	241.07377	148.7
[M+H-H2O]+	185.10787	136.5
[M+HCOO]-	247.10881	164.2
[M+CH3COO]-	261.12446	184.5
[M+Na-2H]-	223.08528	150.6
[M]+	202.11006	142.1
[M]-	202.11116	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe