CID 452918

125057-00-3

Structural Information

Molecular Formula
C19H18N2O4S2
SMILES
C1=CC=C(C=C1)SC2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3
InChI
InChI=1S/C19H18N2O4S2/c22-11-12-25-13-21-18(27-15-9-5-2-6-10-15)16(17(23)20-19(21)24)26-14-7-3-1-4-8-14/h1-10,22H,11-13H2,(H,20,23,24)
InChIKey
SOZIWWWURYKOKI-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5,6-bis(phenylsulfanyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

402.0708 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07808 188.0
[M+Na]+ 425.06002 196.5
[M-H]- 401.06352 192.2
[M+NH4]+ 420.10462 195.4
[M+K]+ 441.03396 187.4
[M+H-H2O]+ 385.06806 178.9
[M+HCOO]- 447.06900 197.3
[M+CH3COO]- 461.08465 196.2
[M+Na-2H]- 423.04547 188.7
[M]+ 402.07025 191.9
[M]- 402.07135 191.9
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