CID 452932

P-hepu

Structural Information

Molecular Formula
C16H20N2O4S
SMILES
CCCC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O4S/c1-2-6-13-14(20)17-16(21)18(11-22-10-9-19)15(13)23-12-7-4-3-5-8-12/h3-5,7-8,19H,2,6,9-11H2,1H3,(H,17,20,21)
InChIKey
LQJRWKOFHILMRZ-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-propylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

336.11438 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12166 175.8
[M+Na]+ 359.10360 184.4
[M-H]- 335.10710 177.5
[M+NH4]+ 354.14820 186.2
[M+K]+ 375.07754 177.9
[M+H-H2O]+ 319.11164 167.1
[M+HCOO]- 381.11258 189.9
[M+CH3COO]- 395.12823 203.7
[M+Na-2H]- 357.08905 176.4
[M]+ 336.11383 180.7
[M]- 336.11493 180.7
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.