CID 135547435

6-[3-(allyloxy)benzyl]-2-methylthio-5-ethyl-1h-pyrimidine-4-one

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CCC1=C(N=C(NC1=O)SC)CC2=CC(=CC=C2)OCC=C
InChI
InChI=1S/C17H20N2O2S/c1-4-9-21-13-8-6-7-12(10-13)11-15-14(5-2)16(20)19-17(18-15)22-3/h4,6-8,10H,1,5,9,11H2,2-3H3,(H,18,19,20)
InChIKey
VDLUNOLWBYCWPZ-UHFFFAOYSA-N
Compound name
5-ethyl-2-methylsulfanyl-4-[(3-prop-2-enoxyphenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.12454 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 173.2
[M+Na]+ 339.11376 182.4
[M-H]- 315.11726 176.2
[M+NH4]+ 334.15836 185.4
[M+K]+ 355.08770 175.3
[M+H-H2O]+ 299.12180 164.5
[M+HCOO]- 361.12274 188.1
[M+CH3COO]- 375.13839 204.6
[M+Na-2H]- 337.09921 173.4
[M]+ 316.12399 177.5
[M]- 316.12509 177.5
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.