CID 3076345

Brn 4336849

Structural Information

Molecular Formula
C18H25N3O4S
SMILES
CCOC(=O)C1(C(=O)NC2=C(S1)C=C(C=C2)C)NCCN3CCOCC3
InChI
InChI=1S/C18H25N3O4S/c1-3-25-17(23)18(19-6-7-21-8-10-24-11-9-21)16(22)20-14-5-4-13(2)12-15(14)26-18/h4-5,12,19H,3,6-11H2,1-2H3,(H,20,22)
InChIKey
HLYIAIUZVJRKGD-UHFFFAOYSA-N
Compound name
ethyl 7-methyl-2-(2-morpholin-4-ylethylamino)-3-oxo-4H-1,4-benzothiazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.1566 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16388 186.6
[M+Na]+ 402.14582 190.1
[M-H]- 378.14932 188.8
[M+NH4]+ 397.19042 196.4
[M+K]+ 418.11976 186.9
[M+H-H2O]+ 362.15386 177.9
[M+HCOO]- 424.15480 193.5
[M+CH3COO]- 438.17045 215.5
[M+Na-2H]- 400.13127 188.3
[M]+ 379.15605 185.4
[M]- 379.15715 185.4
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.