CID 11603468

5-non-1-ynyl-1-(p-tolylsulfonyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H24N2O4S
SMILES
CCCCCCCC#CC1=CN(C(=O)NC1=O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C20H24N2O4S/c1-3-4-5-6-7-8-9-10-17-15-22(20(24)21-19(17)23)27(25,26)18-13-11-16(2)12-14-18/h11-15H,3-8H2,1-2H3,(H,21,23,24)
InChIKey
VIRDDVZWDZTNPY-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-5-non-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1457 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15298 197.7
[M+Na]+ 411.13492 207.8
[M-H]- 387.13842 198.5
[M+NH4]+ 406.17952 205.3
[M+K]+ 427.10886 200.3
[M+H-H2O]+ 371.14296 182.8
[M+HCOO]- 433.14390 205.3
[M+CH3COO]- 447.15955 218.6
[M+Na-2H]- 409.12037 195.9
[M]+ 388.14515 196.6
[M]- 388.14625 196.6
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.