CID 632205

2,4,6-cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-

Structural Information

Molecular Formula
C7H3Br3O2
SMILES
C1=C(C=C(C(=O)C(=C1Br)O)Br)Br
InChI
InChI=1S/C7H3Br3O2/c8-3-1-4(9)6(11)7(12)5(10)2-3/h1-2H,(H,11,12)
InChIKey
LOZICHMYQGIQQC-UHFFFAOYSA-N
Compound name
3,5,7-tribromo-2-hydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

355.7683 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.77558 131.1
[M+Na]+ 378.75752 138.8
[M-H]- 354.76102 136.8
[M+NH4]+ 373.80212 145.0
[M+K]+ 394.73146 126.8
[M+H-H2O]+ 338.76556 145.4
[M+HCOO]- 400.76650 141.1
[M+CH3COO]- 414.78215 219.5
[M+Na-2H]- 376.74297 136.4
[M]+ 355.76775 168.0
[M]- 355.76885 168.0
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.