CID 3004480

Nsc657562

Structural Information

Molecular Formula
C7H8BrIO
SMILES
C1CCC(=O)/C(=C(\Br)/I)/C1
InChI
InChI=1S/C7H8BrIO/c8-7(9)5-3-1-2-4-6(5)10/h1-4H2/b7-5+
InChIKey
MCOGFXOCYOJSND-FNORWQNLSA-N
Compound name
(2E)-2-[bromo(iodo)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.88034 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.88762 144.0
[M+Na]+ 336.86956 146.7
[M-H]- 312.87306 142.9
[M+NH4]+ 331.91416 161.4
[M+K]+ 352.84350 142.2
[M+H-H2O]+ 296.87760 141.1
[M+HCOO]- 358.87854 157.3
[M+CH3COO]- 372.89419 189.7
[M+Na-2H]- 334.85501 137.7
[M]+ 313.87979 154.3
[M]- 313.88089 154.3
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

No patent data available for this compound.