CID 5273864

Schembl5468306

Structural Information

Molecular Formula

C₁₈H₂₈N₂O₂

SMILES

CCCCCCCC1=CC2=CN(C(=O)N=C2O1)C(CC)CC

InChI

InChI=1S/C18H28N2O2/c1-4-7-8-9-10-11-16-12-14-13-20(15(5-2)6-3)18(21)19-17(14)22-16/h12-13,15H,4-11H2,1-3H3

InChIKey

YIOGPXZQYKEJSM-UHFFFAOYSA-N

Compound name

6-heptyl-3-pentan-3-ylfuro[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 304.2151 Da
Monoisotopic Mass: 5.2
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]+	305.222376	176.3
[M+Na]+	327.204318	185.0
[M-H]-	303.207824	178.7
[M+NH4]+	322.248923	191.0
[M+K]+	343.178258	181.6
[M+H-H2O]+	287.212360	168.1
[M+HCOO]-	349.213301	195.9
[M+CH3COO]-	363.228951	208.3
[M+Na-2H]-	325.189766	178.4
[M]+	304.21455142	184.7
[M]-	304.21564858	184.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe