CID 11528779

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

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CCCCCCCC1=CC2=C(O1)NC(=O)N=C2
InChI
InChI=1S/C13H18N2O2/c1-2-3-4-5-6-7-11-8-10-9-14-13(16)15-12(10)17-11/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKey
XUDRINOEGVOTFM-UHFFFAOYSA-N
Compound name
6-heptyl-1H-furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

234.13683 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.14411 152.7
[M+Na]+ 257.12605 162.5
[M-H]- 233.12955 154.1
[M+NH4]+ 252.17065 169.2
[M+K]+ 273.09999 159.0
[M+H-H2O]+ 217.13409 145.3
[M+HCOO]- 279.13503 173.5
[M+CH3COO]- 293.15068 188.8
[M+Na-2H]- 255.11150 158.9
[M]+ 234.13628 157.6
[M]- 234.13738 157.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe