CID 56687129

90225-15-3

Structural Information

Molecular Formula

C₉H₆ClNO₅S

SMILES

CN1C2=C(C=C(C=C2)S(=O)(=O)Cl)C(=O)OC1=O

InChI

InChI=1S/C9H6ClNO5S/c1-11-7-3-2-5(17(10,14)15)4-6(7)8(12)16-9(11)13/h2-4H,1H3

InChIKey

QGEUBGJPTHKQKO-UHFFFAOYSA-N

Compound name

1-methyl-2,4-dioxo-3,1-benzoxazine-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.9655 Da
Monoisotopic Mass: 1.2
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]+	275.97278	148.7
[M+Na]+	297.95472	162.7
[M-H]-	273.95822	154.6
[M+NH4]+	292.99932	165.5
[M+K]+	313.92866	159.5
[M+H-H2O]+	257.96276	143.9
[M+HCOO]-	319.96370	161.5
[M+CH3COO]-	333.97935	191.7
[M+Na-2H]-	295.94017	156.1
[M]+	274.96495	158.1
[M]-	274.96605	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe