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]+ 262.02260 141.9
[M+Na]+ 284.00454 160.4
[M-H]- 260.00804 153.4
[M+NH4]+ 279.04914 156.6
[M+K]+ 299.97848 149.0
[M+H-H2O]+ 244.01258 135.9
[M+HCOO]- 306.01352 162.0
[M+CH3COO]- 320.02917 156.9
[M+Na-2H]- 281.98999 152.0
[M]+ 261.01477 163.2
[M]- 261.01587 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.