CID 15235342

7-[(2s)-2-amino-2-carboxylatoethyl]-5-hydroxy-2h-1,4-benzothiazine-3-carboxylate

Structural Information

Molecular Formula
C12H12N2O5S
SMILES
C1C(=NC2=C(C=C(C=C2S1)C[C@@H](C(=O)O)N)O)C(=O)O
InChI
InChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6,15H,1,4,13H2,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKey
MYILHSJZODALKH-LURJTMIESA-N
Compound name
7-[(2S)-2-amino-2-carboxyethyl]-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

296.0467 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05398 161.0
[M+Na]+ 319.03592 166.7
[M-H]- 295.03942 159.5
[M+NH4]+ 314.08052 173.5
[M+K]+ 335.00986 163.1
[M+H-H2O]+ 279.04396 154.9
[M+HCOO]- 341.04490 170.5
[M+CH3COO]- 355.06055 197.5
[M+Na-2H]- 317.02137 160.9
[M]+ 296.04615 160.2
[M]- 296.04725 160.2
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

patents stripe