CID 2776386

321309-38-0

Structural Information

Molecular Formula

C₉H₉ClO₄S

SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)Cl)OC1

InChI

InChI=1S/C9H9ClO4S/c10-15(11,12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2

InChIKey

ADAGPISZFDLGCR-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 247.99101 Da
Monoisotopic Mass: 1.9
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]+	248.998286	143.6
[M+Na]+	270.980228	151.2
[M-H]-	246.983734	150.5
[M+NH4]+	266.024833	159.6
[M+K]+	286.954168	154.7
[M+H-H2O]+	230.988270	139.9
[M+HCOO]-	292.989211	153.6
[M+CH3COO]-	307.004861	187.0
[M+Na-2H]-	268.965676	151.1
[M]+	247.99046142	145.3
[M]-	247.99155858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe