CID 16767546

926241-64-7

Structural Information

Molecular Formula

C₁₀H₁₁NO₅S

SMILES

CS(=O)(=O)N1CC(OC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C10H11NO5S/c1-17(14,15)11-6-9(10(12)13)16-8-5-3-2-4-7(8)11/h2-5,9H,6H2,1H3,(H,12,13)

InChIKey

IRHUTUSIVLDLCK-UHFFFAOYSA-N

Compound name

4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.0358 Da
Monoisotopic Mass: 0.4
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]+	258.043076	150.4
[M+Na]+	280.025018	158.6
[M-H]-	256.028524	153.0
[M+NH4]+	275.069623	165.4
[M+K]+	295.998958	157.2
[M+H-H2O]+	240.033060	144.6
[M+HCOO]-	302.034001	161.9
[M+CH3COO]-	316.049651	188.3
[M+Na-2H]-	278.010466	155.9
[M]+	257.03525142	153.0
[M]-	257.03634858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.