CID 55279077

1049652-25-6

Structural Information

Molecular Formula

C₈H₆ClNO₄S

SMILES

C1C(=O)NC2=C(O1)C=CC=C2S(=O)(=O)Cl

InChI

InChI=1S/C8H6ClNO4S/c9-15(12,13)6-3-1-2-5-8(6)10-7(11)4-14-5/h1-3H,4H2,(H,10,11)

InChIKey

RWYAGUXUOGGNGN-UHFFFAOYSA-N

Compound name

3-oxo-4H-1,4-benzoxazine-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 246.97061 Da
Monoisotopic Mass: 0.9
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]+	247.97789	144.3
[M+Na]+	269.95983	154.6
[M-H]-	245.96333	147.4
[M+NH4]+	265.00443	160.9
[M+K]+	285.93377	151.0
[M+H-H2O]+	229.96787	139.9
[M+HCOO]-	291.96881	152.9
[M+CH3COO]-	305.98446	182.9
[M+Na-2H]-	267.94528	151.1
[M]+	246.97006	147.3
[M]-	246.97116	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe