CID 11617451

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

Structural Information

Molecular Formula
C18H20N2O4S
SMILES
CCCCCC#CC1=CN(C(=O)NC1=O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H20N2O4S/c1-3-4-5-6-7-8-15-13-20(18(22)19-17(15)21)25(23,24)16-11-9-14(2)10-12-16/h9-13H,3-6H2,1-2H3,(H,19,21,22)
InChIKey
KPMMNOYUAGMBSR-UHFFFAOYSA-N
Compound name
5-hept-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.11438 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12166 190.5
[M+Na]+ 383.10360 201.4
[M-H]- 359.10710 191.6
[M+NH4]+ 378.14820 199.1
[M+K]+ 399.07754 194.3
[M+H-H2O]+ 343.11164 175.9
[M+HCOO]- 405.11258 198.7
[M+CH3COO]- 419.12823 213.3
[M+Na-2H]- 381.08905 189.5
[M]+ 360.11383 188.7
[M]- 360.11493 188.7
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.