CID 508039

6-heptyl-3-isopentyl-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C18H28N2O2
SMILES
CCCCCCCC1=CC2=CN(C(=O)N=C2O1)CCC(C)C
InChI
InChI=1S/C18H28N2O2/c1-4-5-6-7-8-9-16-12-15-13-20(11-10-14(2)3)18(21)19-17(15)22-16/h12-14H,4-11H2,1-3H3
InChIKey
HTVAZOIESJWRKU-UHFFFAOYSA-N
Compound name
6-heptyl-3-(3-methylbutyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2151 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.22238 176.3
[M+Na]+ 327.20432 185.0
[M-H]- 303.20782 178.7
[M+NH4]+ 322.24892 191.0
[M+K]+ 343.17826 181.6
[M+H-H2O]+ 287.21236 168.1
[M+HCOO]- 349.21330 195.9
[M+CH3COO]- 363.22895 208.3
[M+Na-2H]- 325.18977 178.4
[M]+ 304.21455 184.7
[M]- 304.21565 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.