CID 766901

Brn 3621353

Structural Information

Molecular Formula
C16H13BrO3
SMILES
C1COC2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)Br)OC1
InChI
InChI=1S/C16H13BrO3/c17-13-5-2-11(3-6-13)16(18)12-4-7-14-15(10-12)20-9-1-8-19-14/h2-7,10H,1,8-9H2
InChIKey
KPYCKTBRONJFRV-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.00482 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01210 166.5
[M+Na]+ 354.99404 174.5
[M-H]- 330.99754 177.8
[M+NH4]+ 350.03864 181.2
[M+K]+ 370.96798 170.4
[M+H-H2O]+ 315.00208 167.0
[M+HCOO]- 377.00302 182.3
[M+CH3COO]- 391.01867 179.2
[M+Na-2H]- 352.97949 173.3
[M]+ 332.00427 181.7
[M]- 332.00537 181.7
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.