CID 155858565

1-(3-bromophenyl)spiro[3.3]heptane

Structural Information

Molecular Formula
C13H15Br
SMILES
C1CC2(C1)CCC2C3=CC(=CC=C3)Br
InChI
InChI=1S/C13H15Br/c14-11-4-1-3-10(9-11)12-5-8-13(12)6-2-7-13/h1,3-4,9,12H,2,5-8H2
InChIKey
VXKGRNAVPYSQDH-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)spiro[3.3]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0357 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04298 126.7
[M+Na]+ 273.02492 135.2
[M-H]- 249.02842 137.0
[M+NH4]+ 268.06952 137.4
[M+K]+ 288.99886 130.5
[M+H-H2O]+ 233.03296 119.8
[M+HCOO]- 295.03390 144.1
[M+CH3COO]- 309.04955 201.9
[M+Na-2H]- 271.01037 135.2
[M]+ 250.03515 156.2
[M]- 250.03625 156.2
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.