CID 11638792

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

Structural Information

Molecular Formula
C17H18N2O4S
SMILES
CCCCC#CC1=CN(C(=O)NC1=O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C17H18N2O4S/c1-3-4-5-6-7-14-12-19(17(21)18-16(14)20)24(22,23)15-10-8-13(2)9-11-15/h8-12H,3-5H2,1-2H3,(H,18,20,21)
InChIKey
ZIKCMIOCFNQVFU-UHFFFAOYSA-N
Compound name
5-hex-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.09872 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10600 186.8
[M+Na]+ 369.08794 198.2
[M-H]- 345.09144 188.2
[M+NH4]+ 364.13254 196.0
[M+K]+ 385.06188 191.2
[M+H-H2O]+ 329.09598 172.4
[M+HCOO]- 391.09692 195.3
[M+CH3COO]- 405.11257 210.7
[M+Na-2H]- 367.07339 186.2
[M]+ 346.09817 184.8
[M]- 346.09927 184.8
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.