CID 13428502

Sodium 3,4-dihydro-4-ethyl-2h-1,4-benzothiazine-2-carboxylate

Structural Information

Molecular Formula
C11H13NO2S
SMILES
CCN1CC(SC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C11H13NO2S/c1-2-12-7-10(11(13)14)15-9-6-4-3-5-8(9)12/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKey
VELJCRCYVWCEQE-UHFFFAOYSA-N
Compound name
4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.0667 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07398 146.0
[M+Na]+ 246.05592 153.4
[M-H]- 222.05942 147.6
[M+NH4]+ 241.10052 164.0
[M+K]+ 262.02986 149.7
[M+H-H2O]+ 206.06396 139.9
[M+HCOO]- 268.06490 158.6
[M+CH3COO]- 282.08055 185.6
[M+Na-2H]- 244.04137 148.7
[M]+ 223.06615 145.9
[M]- 223.06725 145.9
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.