CID 465215

1-allyl-2-allylsulfanyl-5-ethyl-6-(1-naphthylmethyl)pyrimidin-4-one

Structural Information

Molecular Formula
C23H24N2OS
SMILES
CCC1=C(N(C(=NC1=O)SCC=C)CC=C)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C23H24N2OS/c1-4-14-25-21(19(6-3)22(26)24-23(25)27-15-5-2)16-18-12-9-11-17-10-7-8-13-20(17)18/h4-5,7-13H,1-2,6,14-16H2,3H3
InChIKey
BPYQBGLYJDYFLQ-UHFFFAOYSA-N
Compound name
5-ethyl-6-(naphthalen-1-ylmethyl)-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.16095 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16823 191.6
[M+Na]+ 399.15017 201.3
[M-H]- 375.15367 196.4
[M+NH4]+ 394.19477 203.1
[M+K]+ 415.12411 192.1
[M+H-H2O]+ 359.15821 181.8
[M+HCOO]- 421.15915 205.7
[M+CH3COO]- 435.17480 220.9
[M+Na-2H]- 397.13562 191.8
[M]+ 376.16040 196.8
[M]- 376.16150 196.8
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.