CID 13428502

97699-28-0

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: 1
Patents: 223.0667 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.073976	146.0
[M+Na]+	246.055918	153.4
[M-H]-	222.059424	147.6
[M+NH4]+	241.100523	164.0
[M+K]+	262.029858	149.7
[M+H-H2O]+	206.063960	139.9
[M+HCOO]-	268.064901	158.6
[M+CH3COO]-	282.080551	185.6
[M+Na-2H]-	244.041366	148.7
[M]+	223.06615142	145.9
[M]-	223.06724858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe