CID 453724

5-allylhept

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
C=CCC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C16H18N2O4S/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/h2-5,7-8,19H,1,6,9-11H2,(H,17,20,21)
InChIKey
DCWJSTOOWZNPLD-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-5-prop-2-enylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.09872 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 175.0
[M+Na]+ 357.087938 183.9
[M-H]- 333.091444 176.8
[M+NH4]+ 352.132543 185.5
[M+K]+ 373.061878 176.8
[M+H-H2O]+ 317.095980 166.4
[M+HCOO]- 379.096921 189.3
[M+CH3COO]- 393.112571 203.0
[M+Na-2H]- 355.073386 175.6
[M]+ 334.09817142 179.3
[M]- 334.09926858 179.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.