CID 11682271

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

Structural Information

Molecular Formula
C19H22N2O4S
SMILES
CCCCCCC#CC1=CN(C(=O)NC1=O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C19H22N2O4S/c1-3-4-5-6-7-8-9-16-14-21(19(23)20-18(16)22)26(24,25)17-12-10-15(2)11-13-17/h10-14H,3-7H2,1-2H3,(H,20,22,23)
InChIKey
FAYGSXFRHBSRQN-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-5-oct-1-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.13004 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13732 194.1
[M+Na]+ 397.11926 204.6
[M-H]- 373.12276 195.1
[M+NH4]+ 392.16386 202.2
[M+K]+ 413.09320 197.3
[M+H-H2O]+ 357.12730 179.4
[M+HCOO]- 419.12824 202.0
[M+CH3COO]- 433.14389 216.0
[M+Na-2H]- 395.10471 192.7
[M]+ 374.12949 192.7
[M]- 374.13059 192.7
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.