CID 71757692

1383579-87-0

Structural Information

Molecular Formula

C₉H₈ClNO₄S

SMILES

CN1CC2=C(C=CC(=C2)S(=O)(=O)Cl)OC1=O

InChI

InChI=1S/C9H8ClNO4S/c1-11-5-6-4-7(16(10,13)14)2-3-8(6)15-9(11)12/h2-4H,5H2,1H3

InChIKey

KWWOYMZGHAYEAJ-UHFFFAOYSA-N

Compound name

3-methyl-2-oxo-4H-1,3-benzoxazine-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 260.98627 Da
Monoisotopic Mass: 1.3
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]+	261.99355	148.5
[M+Na]+	283.97549	159.6
[M-H]-	259.97899	153.2
[M+NH4]+	279.02009	165.5
[M+K]+	299.94943	156.7
[M+H-H2O]+	243.98353	143.7
[M+HCOO]-	305.98447	158.1
[M+CH3COO]-	320.00012	189.6
[M+Na-2H]-	281.96094	154.5
[M]+	260.98572	154.0
[M]-	260.98682	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe