CID 453726

5-conhphhept

Structural Information

Molecular Formula
C20H19N3O5S
SMILES
C1=CC=C(C=C1)NC(=O)C2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3
InChI
InChI=1S/C20H19N3O5S/c24-11-12-28-13-23-19(29-15-9-5-2-6-10-15)16(18(26)22-20(23)27)17(25)21-14-7-3-1-4-8-14/h1-10,24H,11-13H2,(H,21,25)(H,22,26,27)
InChIKey
YESXMHGMVFNFPR-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-2,4-dioxo-N-phenyl-6-phenylsulfanylpyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

413.10455 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11183 193.9
[M+Na]+ 436.09377 200.6
[M-H]- 412.09727 198.5
[M+NH4]+ 431.13837 199.8
[M+K]+ 452.06771 193.6
[M+H-H2O]+ 396.10181 183.4
[M+HCOO]- 458.10275 208.3
[M+CH3COO]- 472.11840 218.9
[M+Na-2H]- 434.07922 195.3
[M]+ 413.10400 196.8
[M]- 413.10510 196.8
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.