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

1
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

patents stripe