CID 506487

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

Structural Information

Molecular Formula
C13H13N3O4S
SMILES
C1=CC=C2C(=C1)NC3=C(S2)N(C(=O)NC3=O)COCCO
InChI
InChI=1S/C13H13N3O4S/c17-5-6-20-7-16-12-10(11(18)15-13(16)19)14-8-3-1-2-4-9(8)21-12/h1-4,14,17H,5-7H2,(H,15,18,19)
InChIKey
WAJKUYQNJJQSOZ-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-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

307.06268 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06996 164.2
[M+Na]+ 330.05190 174.0
[M-H]- 306.05540 161.8
[M+NH4]+ 325.09650 175.8
[M+K]+ 346.02584 167.2
[M+H-H2O]+ 290.05994 156.9
[M+HCOO]- 352.06088 173.3
[M+CH3COO]- 366.07653 173.4
[M+Na-2H]- 328.03735 169.5
[M]+ 307.06213 166.0
[M]- 307.06323 166.0
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

No patent data available for this compound.