CID 5273872

Schembl14430900

Structural Information

Molecular Formula

C₂₃H₃₀N₂O₂

SMILES

CCCCCCCCCCC1=CC2=CN(C(=O)N=C2O1)CC3=CC=CC=C3

InChI

InChI=1S/C23H30N2O2/c1-2-3-4-5-6-7-8-12-15-21-16-20-18-25(23(26)24-22(20)27-21)17-19-13-10-9-11-14-19/h9-11,13-14,16,18H,2-8,12,15,17H2,1H3

InChIKey

MQWGDFSQNQLSIH-UHFFFAOYSA-N

Compound name

3-benzyl-6-decylfuro[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 366.23074 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]+	367.23802	192.9
[M+Na]+	389.21996	200.9
[M-H]-	365.22346	198.0
[M+NH4]+	384.26456	204.4
[M+K]+	405.19390	195.2
[M+H-H2O]+	349.22800	182.7
[M+HCOO]-	411.22894	213.0
[M+CH3COO]-	425.24459	218.0
[M+Na-2H]-	387.20541	195.4
[M]+	366.23019	200.7
[M]-	366.23129	200.7

Literature stripe

literature stripe

Patent stripe

patents stripe