CID 3076344

Brn 4338640

Structural Information

Molecular Formula
C22H24N2O5S
SMILES
CCOC(=O)C1=CC=C(C=C1)CNC2(C(=O)NC3=C(S2)C=C(C=C3)C)C(=O)OCC
InChI
InChI=1S/C22H24N2O5S/c1-4-28-19(25)16-9-7-15(8-10-16)13-23-22(21(27)29-5-2)20(26)24-17-11-6-14(3)12-18(17)30-22/h6-12,23H,4-5,13H2,1-3H3,(H,24,26)
InChIKey
SSKBHPLBEMXKRD-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-ethoxycarbonylphenyl)methylamino]-7-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14788 199.0
[M+Na]+ 451.12982 209.2
[M+NH4]+ 446.17442 205.5
[M+K]+ 467.10376 199.8
[M-H]- 427.13332 201.0
[M+Na-2H]- 449.11527 204.5
[M]+ 428.14005 201.4
[M]- 428.14115 201.4
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.