CID 9896504

Benzyl 6-benzyl-5,7-dioxo-6,7-dihydro-5h-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate

Structural Information

Molecular Formula
C21H16N2O4S
SMILES
C1=CC=C(C=C1)CN2C(=O)C=C3N(C2=O)C=C(S3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
InChIKey
PLBINCOCFGQAJM-UHFFFAOYSA-N
Compound name
benzyl 6-benzyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

47
Patents

392.08307 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09035 191.5
[M+Na]+ 415.07229 202.6
[M-H]- 391.07579 201.0
[M+NH4]+ 410.11689 203.3
[M+K]+ 431.04623 196.2
[M+H-H2O]+ 375.08033 182.1
[M+HCOO]- 437.08127 209.5
[M+CH3COO]- 451.09692 202.5
[M+Na-2H]- 413.05774 193.0
[M]+ 392.08252 198.9
[M]- 392.08362 198.9
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