CID 11529402

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

Structural Information

Molecular Formula
C13H10N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)C#C
InChI
InChI=1S/C13H10N2O4S/c1-3-10-8-15(13(17)14-12(10)16)20(18,19)11-6-4-9(2)5-7-11/h1,4-8H,2H3,(H,14,16,17)
InChIKey
BFAVDKNROUTYAQ-UHFFFAOYSA-N
Compound name
5-ethynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.03613 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04341 171.3
[M+Na]+ 313.02535 184.2
[M-H]- 289.02885 173.3
[M+NH4]+ 308.06995 182.4
[M+K]+ 328.99929 178.0
[M+H-H2O]+ 273.03339 157.6
[M+HCOO]- 335.03433 181.0
[M+CH3COO]- 349.04998 201.2
[M+Na-2H]- 311.01080 172.4
[M]+ 290.03558 168.2
[M]- 290.03668 168.2
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.