CID 11704090

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

Structural Information

Molecular Formula
C21H26N2O4S
SMILES
CCCCCCCCC#CC1=CN(C(=O)NC1=O)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C21H26N2O4S/c1-3-4-5-6-7-8-9-10-11-18-16-23(21(25)22-20(18)24)28(26,27)19-14-12-17(2)13-15-19/h12-16H,3-9H2,1-2H3,(H,22,24,25)
InChIKey
RDINIXPZAGAXDO-UHFFFAOYSA-N
Compound name
5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.16132 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16860 201.3
[M+Na]+ 425.15054 211.0
[M-H]- 401.15404 201.9
[M+NH4]+ 420.19514 208.3
[M+K]+ 441.12448 203.3
[M+H-H2O]+ 385.15858 186.2
[M+HCOO]- 447.15952 208.6
[M+CH3COO]- 461.17517 221.2
[M+Na-2H]- 423.13599 199.1
[M]+ 402.16077 200.5
[M]- 402.16187 200.5
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.