CID 84706716

3,4-dihydro-2h-1,5-benzodioxepine-6-sulfonyl chloride

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
C1COC2=C(C(=CC=C2)S(=O)(=O)Cl)OC1
InChI
InChI=1S/C9H9ClO4S/c10-15(11,12)8-4-1-3-7-9(8)14-6-2-5-13-7/h1,3-4H,2,5-6H2
InChIKey
DZNTZQHGXSSWMD-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-1,5-benzodioxepine-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.99101 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.99829 143.6
[M+Na]+ 270.98023 151.2
[M-H]- 246.98373 150.5
[M+NH4]+ 266.02483 159.6
[M+K]+ 286.95417 154.7
[M+H-H2O]+ 230.98827 139.9
[M+HCOO]- 292.98921 153.6
[M+CH3COO]- 307.00486 187.0
[M+Na-2H]- 268.96568 151.1
[M]+ 247.99046 145.3
[M]- 247.99156 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.