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]+ 335.10600 175.0
[M+Na]+ 357.08794 183.9
[M-H]- 333.09144 176.8
[M+NH4]+ 352.13254 185.5
[M+K]+ 373.06188 176.8
[M+H-H2O]+ 317.09598 166.4
[M+HCOO]- 379.09692 189.3
[M+CH3COO]- 393.11257 203.0
[M+Na-2H]- 355.07339 175.6
[M]+ 334.09817 179.3
[M]- 334.09927 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.