CID 64997

132774-45-9

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)SC2=CC=CC=C2
InChI
InChI=1S/C15H18N2O3S/c1-3-12-13(18)16-15(19)17(10-20-4-2)14(12)21-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,18,19)
InChIKey
CJUYXNGOWAETEX-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

614
Patents

306.10382 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11110 168.3
[M+Na]+ 329.09304 178.1
[M-H]- 305.09654 171.7
[M+NH4]+ 324.13764 180.9
[M+K]+ 345.06698 172.1
[M+H-H2O]+ 289.10108 159.8
[M+HCOO]- 351.10202 184.0
[M+CH3COO]- 365.11767 200.9
[M+Na-2H]- 327.07849 169.6
[M]+ 306.10327 173.4
[M]- 306.10437 173.4
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

patents stripe