CID 54687027

76508-35-5

Structural Information

Molecular Formula

C₁₂H₁₃NO₅S

SMILES

CC(C)OC(=O)C1=C(C2=CC=CC=C2S(=O)(=O)N1)O

InChI

InChI=1S/C12H13NO5S/c1-7(2)18-12(15)10-11(14)8-5-3-4-6-9(8)19(16,17)13-10/h3-7,13-14H,1-2H3

InChIKey

KCSORUCCHDBUFQ-UHFFFAOYSA-N

Compound name

propan-2-yl 4-hydroxy-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 283.05145 Da
Monoisotopic Mass: 1.8
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]+	284.058726	157.1
[M+Na]+	306.040668	165.8
[M-H]-	282.044174	157.9
[M+NH4]+	301.085273	173.8
[M+K]+	322.014608	162.4
[M+H-H2O]+	266.048710	151.8
[M+HCOO]-	328.049651	168.9
[M+CH3COO]-	342.065301	192.1
[M+Na-2H]-	304.026116	160.2
[M]+	283.05090142	160.1
[M]-	283.05199858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe