CID 506485

Zinc03654702

Structural Information

Molecular Formula
C19H17N3O3S
SMILES
CC1=CC2=C(C=C1)NC3=C(S2)N(C(=O)NC3=O)COCC4=CC=CC=C4
InChI
InChI=1S/C19H17N3O3S/c1-12-7-8-14-15(9-12)26-18-16(20-14)17(23)21-19(24)22(18)11-25-10-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,21,23,24)
InChIKey
VRBFRJYFZDLFQC-UHFFFAOYSA-N
Compound name
8-methyl-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

367.09906 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.10634 183.5
[M+Na]+ 390.08828 193.5
[M-H]- 366.09178 185.5
[M+NH4]+ 385.13288 193.1
[M+K]+ 406.06222 185.1
[M+H-H2O]+ 350.09632 174.1
[M+HCOO]- 412.09726 193.2
[M+CH3COO]- 426.11291 192.1
[M+Na-2H]- 388.07373 187.8
[M]+ 367.09851 185.3
[M]- 367.09961 185.3
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.