CID 3728912

609795-87-1

Structural Information

Molecular Formula
C24H24N2O3S
SMILES
CCC1=CC=C(C=C1)C2C(=C(N=C3N2C(=O)CCS3)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C24H24N2O3S/c1-3-17-9-11-19(12-10-17)22-21(23(28)29-15-18-7-5-4-6-8-18)16(2)25-24-26(22)20(27)13-14-30-24/h4-12,22H,3,13-15H2,1-2H3
InChIKey
PGZVXQHKGMNCCU-UHFFFAOYSA-N
Compound name
benzyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.15076 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.158036 201.3
[M+Na]+ 443.139978 207.5
[M-H]- 419.143484 208.2
[M+NH4]+ 438.184583 209.7
[M+K]+ 459.113918 201.0
[M+H-H2O]+ 403.148020 190.2
[M+HCOO]- 465.148961 211.2
[M+CH3COO]- 479.164611 208.9
[M+Na-2H]- 441.125426 200.0
[M]+ 420.15021142 202.7
[M]- 420.15130858 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.