CID 165452830

2137808-43-4

Structural Information

Molecular Formula
C9H8BrFO4S
SMILES
C1COC2=CC(=C(C=C2OC1)Br)S(=O)(=O)F
InChI
InChI=1S/C9H8BrFO4S/c10-6-4-7-8(15-3-1-2-14-7)5-9(6)16(11,12)13/h4-5H,1-3H2
InChIKey
AADBIYBSYRPBGX-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-sulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.93106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.93834 144.5
[M+Na]+ 332.92028 154.5
[M-H]- 308.92378 152.6
[M+NH4]+ 327.96488 161.0
[M+K]+ 348.89422 150.7
[M+H-H2O]+ 292.92832 145.5
[M+HCOO]- 354.92926 155.9
[M+CH3COO]- 368.94491 196.3
[M+Na-2H]- 330.90573 152.5
[M]+ 309.93051 161.4
[M]- 309.93161 161.4
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.