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]+ 421.15804 201.3
[M+Na]+ 443.13998 207.5
[M-H]- 419.14348 208.2
[M+NH4]+ 438.18458 209.7
[M+K]+ 459.11392 201.0
[M+H-H2O]+ 403.14802 190.2
[M+HCOO]- 465.14896 211.2
[M+CH3COO]- 479.16461 208.9
[M+Na-2H]- 441.12543 200.0
[M]+ 420.15021 202.7
[M]- 420.15131 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.