CID 43152806

8-chloro-3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonyl chloride

Structural Information

Molecular Formula
C9H8Cl2O4S
SMILES
C1COC2=CC(=C(C=C2OC1)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C9H8Cl2O4S/c10-6-4-7-8(15-3-1-2-14-7)5-9(6)16(11,12)13/h4-5H,1-3H2
InChIKey
MYRQVRRGEDIFSZ-UHFFFAOYSA-N
Compound name
7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

281.95203 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.95931 149.3
[M+Na]+ 304.94125 158.5
[M-H]- 280.94475 155.8
[M+NH4]+ 299.98585 164.8
[M+K]+ 320.91519 161.2
[M+H-H2O]+ 264.94929 145.8
[M+HCOO]- 326.95023 154.6
[M+CH3COO]- 340.96588 192.5
[M+Na-2H]- 302.92670 155.6
[M]+ 281.95148 152.2
[M]- 281.95258 152.2
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

patents stripe