CID 456198

199852-53-4

Structural Information

Molecular Formula
C21H26N2OS
SMILES
CCC1=C(N(C(=NC1=O)SCC=C)CC=C)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C21H26N2OS/c1-6-9-23-19(14-17-12-15(4)11-16(5)13-17)18(8-3)20(24)22-21(23)25-10-7-2/h6-7,11-13H,1-2,8-10,14H2,3-5H3
InChIKey
KADQVIGGQOANHG-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-prop-2-enyl-2-prop-2-enylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.17657 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 184.8
[M+Na]+ 377.16579 194.9
[M-H]- 353.16929 189.3
[M+NH4]+ 372.21039 196.8
[M+K]+ 393.13973 186.7
[M+H-H2O]+ 337.17383 175.8
[M+HCOO]- 399.17477 199.8
[M+CH3COO]- 413.19042 218.5
[M+Na-2H]- 375.15124 182.1
[M]+ 354.17602 191.1
[M]- 354.17712 191.1
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

No patent data available for this compound.