CID 506484

1-(benzyloxymethyl)-5h-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

Structural Information

Molecular Formula
C18H15N3O3S
SMILES
C1=CC=C(C=C1)COCN2C3=C(C(=O)NC2=O)NC4=CC=CC=C4S3
InChI
InChI=1S/C18H15N3O3S/c22-16-15-17(25-14-9-5-4-8-13(14)19-15)21(18(23)20-16)11-24-10-12-6-2-1-3-7-12/h1-9,19H,10-11H2,(H,20,22,23)
InChIKey
ZYDMFBBCXDIVKD-UHFFFAOYSA-N
Compound name
1-(phenylmethoxymethyl)-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.0834 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09068 178.1
[M+Na]+ 376.07262 187.8
[M-H]- 352.07612 180.0
[M+NH4]+ 371.11722 188.0
[M+K]+ 392.04656 179.5
[M+H-H2O]+ 336.08066 168.8
[M+HCOO]- 398.08160 188.2
[M+CH3COO]- 412.09725 186.9
[M+Na-2H]- 374.05807 183.7
[M]+ 353.08285 179.2
[M]- 353.08395 179.2
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.