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

9
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

literature stripe

Patent stripe

patents stripe