CID 5273882

Schembl5468281

Structural Information

Molecular Formula

C₁₈H₂₈N₂O₂

SMILES

CCCCCCCC1=CC2=CN=C(N=C2O1)OCCCCC

InChI

InChI=1S/C18H28N2O2/c1-3-5-7-8-9-11-16-13-15-14-19-18(20-17(15)22-16)21-12-10-6-4-2/h13-14H,3-12H2,1-2H3

InChIKey

BAOUBHGKLQEANP-UHFFFAOYSA-N

Compound name

6-heptyl-2-pentoxyfuro[2,3-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 304.2151 Da
Monoisotopic Mass: 6.4
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]+	305.222376	176.4
[M+Na]+	327.204318	184.1
[M-H]-	303.207824	178.1
[M+NH4]+	322.248923	190.7
[M+K]+	343.178258	180.8
[M+H-H2O]+	287.212360	167.6
[M+HCOO]-	349.213301	196.8
[M+CH3COO]-	363.228951	206.9
[M+Na-2H]-	325.189766	180.3
[M]+	304.21455142	185.6
[M]-	304.21564858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe