CID 3718297

618411-35-1

Structural Information

Molecular Formula
C22H19FN2O3S
SMILES
CC1=C(C(N2C(=O)CCSC2=N1)C3=CC(=CC=C3)F)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C22H19FN2O3S/c1-14-19(21(27)28-13-15-6-3-2-4-7-15)20(16-8-5-9-17(23)12-16)25-18(26)10-11-29-22(25)24-14/h2-9,12,20H,10-11,13H2,1H3
InChIKey
ITRVJRUSYBPLHE-UHFFFAOYSA-N
Compound name
benzyl 6-(3-fluorophenyl)-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

410.11005 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11733 195.9
[M+Na]+ 433.09927 203.1
[M-H]- 409.10277 201.8
[M+NH4]+ 428.14387 204.7
[M+K]+ 449.07321 196.4
[M+H-H2O]+ 393.10731 184.2
[M+HCOO]- 455.10825 205.5
[M+CH3COO]- 469.12390 203.8
[M+Na-2H]- 431.08472 195.0
[M]+ 410.10950 195.8
[M]- 410.11060 195.8
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.