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]+ 265.02226 128.1
[M+Na]+ 287.00420 137.2
[M-H]- 263.00770 138.6
[M+NH4]+ 282.04880 138.3
[M+K]+ 302.97814 132.5
[M+H-H2O]+ 247.01224 121.1
[M+HCOO]- 309.01318 145.7
[M+CH3COO]- 323.02883 203.7
[M+Na-2H]- 284.98965 136.0
[M]+ 264.01443 158.6
[M]- 264.01553 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.