CID 155973870

3-(3-bromophenyl)spiro[3.3]heptan-1-one

Structural Information

Molecular Formula
C13H13BrO
SMILES
C1CC2(C1)C(CC2=O)C3=CC(=CC=C3)Br
InChI
InChI=1S/C13H13BrO/c14-10-4-1-3-9(7-10)11-8-12(15)13(11)5-2-6-13/h1,3-4,7,11H,2,5-6,8H2
InChIKey
IBLUUGYEPAKIPH-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)spiro[3.3]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.01498 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.022256 128.1
[M+Na]+ 287.004198 137.2
[M-H]- 263.007704 138.6
[M+NH4]+ 282.048803 138.3
[M+K]+ 302.978138 132.5
[M+H-H2O]+ 247.012240 121.1
[M+HCOO]- 309.013181 145.7
[M+CH3COO]- 323.028831 203.7
[M+Na-2H]- 284.989646 136.0
[M]+ 264.01443142 158.6
[M]- 264.01552858 158.6
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.