CID 454565

1-etome-6phs-5cypr u

Structural Information

Molecular Formula
C16H18N2O3S
SMILES
CCOCN1C(=C(C(=O)NC1=O)C2CC2)SC3=CC=CC=C3
InChI
InChI=1S/C16H18N2O3S/c1-2-21-10-18-15(22-12-6-4-3-5-7-12)13(11-8-9-11)14(19)17-16(18)20/h3-7,11H,2,8-10H2,1H3,(H,17,19,20)
InChIKey
VHZHYYARALVRLG-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-(ethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

318.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11110 172.3
[M+Na]+ 341.09304 183.2
[M-H]- 317.09654 179.0
[M+NH4]+ 336.13764 179.7
[M+K]+ 357.06698 175.9
[M+H-H2O]+ 301.10108 163.5
[M+HCOO]- 363.10202 188.6
[M+CH3COO]- 377.11767 204.8
[M+Na-2H]- 339.07849 173.4
[M]+ 318.10327 178.5
[M]- 318.10437 178.5
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.