CID 576305

136819-65-3

Structural Information

Molecular Formula
C15H14BrNO
SMILES
C1CCC2(C1)CC3=CC=CC=C3C(=O)C2(C#N)Br
InChI
InChI=1S/C15H14BrNO/c16-15(10-17)13(18)12-6-2-1-5-11(12)9-14(15)7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
InChIKey
JTAXEYUUGYEEJS-UHFFFAOYSA-N
Compound name
2-bromo-1-oxospiro[4H-naphthalene-3,1'-cyclopentane]-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.02588 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.03316 165.4
[M+Na]+ 326.01510 180.5
[M-H]- 302.01860 172.4
[M+NH4]+ 321.05970 188.5
[M+K]+ 341.98904 163.7
[M+H-H2O]+ 286.02314 159.8
[M+HCOO]- 348.02408 181.9
[M+CH3COO]- 362.03973 178.0
[M+Na-2H]- 324.00055 170.7
[M]+ 303.02533 174.5
[M]- 303.02643 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.