CID 11495707

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

Structural Information

Molecular Formula
C23H30N2O4S
SMILES
CCCCCCCCCCC#CC1=CN(C(=O)NC1=O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C23H30N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-20-18-25(23(27)24-22(20)26)30(28,29)21-16-14-19(2)15-17-21/h14-18H,3-11H2,1-2H3,(H,24,26,27)
InChIKey
YYMUXIVRCOVDAZ-UHFFFAOYSA-N
Compound name
5-dodec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.19263 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19991 208.4
[M+Na]+ 453.18185 217.3
[M-H]- 429.18535 208.7
[M+NH4]+ 448.22645 214.4
[M+K]+ 469.15579 209.2
[M+H-H2O]+ 413.18989 193.0
[M+HCOO]- 475.19083 215.1
[M+CH3COO]- 489.20648 226.5
[M+Na-2H]- 451.16730 205.4
[M]+ 430.19208 208.2
[M]- 430.19318 208.2
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.