CID 65008481

5-(4-bromophenyl)spiro[2.3]hexane-5-carbonitrile

Structural Information

Molecular Formula
C13H12BrN
SMILES
C1CC12CC(C2)(C#N)C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H12BrN/c14-11-3-1-10(2-4-11)13(9-15)7-12(8-13)5-6-12/h1-4H,5-8H2
InChIKey
KHHWYHKEBNYURX-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)spiro[2.3]hexane-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.01532 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.022596 141.9
[M+Na]+ 284.004538 160.4
[M-H]- 260.008044 153.4
[M+NH4]+ 279.049143 156.6
[M+K]+ 299.978478 149.0
[M+H-H2O]+ 244.012580 135.9
[M+HCOO]- 306.013521 162.0
[M+CH3COO]- 320.029171 156.9
[M+Na-2H]- 281.989986 152.0
[M]+ 261.01477142 163.2
[M]- 261.01586858 163.2
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.