CID 13428499

97699-31-5

Structural Information

Molecular Formula
C13H17NO2S
SMILES
CCN1CC(SC2=CC=CC=C21)C(=O)OCC
InChI
InChI=1S/C13H17NO2S/c1-3-14-9-12(13(15)16-4-2)17-11-8-6-5-7-10(11)14/h5-8,12H,3-4,9H2,1-2H3
InChIKey
TZZHPULQEKASNZ-UHFFFAOYSA-N
Compound name
ethyl 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.098 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10528 155.0
[M+Na]+ 274.08722 161.9
[M-H]- 250.09072 157.6
[M+NH4]+ 269.13182 172.6
[M+K]+ 290.06116 158.8
[M+H-H2O]+ 234.09526 148.2
[M+HCOO]- 296.09620 168.4
[M+CH3COO]- 310.11185 193.5
[M+Na-2H]- 272.07267 157.1
[M]+ 251.09745 157.3
[M]- 251.09855 157.3
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.