CID 3073950

Dbht-1

Structural Information

Molecular Formula
C11H14N2O3S
SMILES
C1[C@H](NC2=C(C=C(C=C2S1)CCN)O)C(=O)O
InChI
InChI=1S/C11H14N2O3S/c12-2-1-6-3-8(14)10-9(4-6)17-5-7(13-10)11(15)16/h3-4,7,13-14H,1-2,5,12H2,(H,15,16)/t7-/m0/s1
InChIKey
HZALHIJVRHAZKE-ZETCQYMHSA-N
Compound name
(3R)-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

254.07251 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07979 152.9
[M+Na]+ 277.06173 159.0
[M-H]- 253.06523 151.1
[M+NH4]+ 272.10633 167.6
[M+K]+ 293.03567 153.8
[M+H-H2O]+ 237.06977 147.1
[M+HCOO]- 299.07071 162.8
[M+CH3COO]- 313.08636 189.0
[M+Na-2H]- 275.04718 154.0
[M]+ 254.07196 149.3
[M]- 254.07306 149.3
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.