CID 5273881

Schembl5460128

Structural Information

Molecular Formula

C₁₈H₂₈N₂O₂

SMILES

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

InChI

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

InChIKey

RBGVXYRVIRTKTH-UHFFFAOYSA-N

Compound name

6-heptyl-2-pentan-3-yloxyfuro[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 304.2151 Da
Monoisotopic Mass: 6.5
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	177.2
[M+Na]+	327.204318	184.6
[M-H]-	303.207824	179.1
[M+NH4]+	322.248923	191.5
[M+K]+	343.178258	181.8
[M+H-H2O]+	287.212360	168.6
[M+HCOO]-	349.213301	196.6
[M+CH3COO]-	363.228951	207.8
[M+Na-2H]-	325.189766	179.9
[M]+	304.21455142	185.8
[M]-	304.21564858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe