CID 162681512

2-(3-bromo-2,5-dichlorophenyl)-2-(oxetan-3-yl)acetonitrile

Structural Information

Molecular Formula
C11H8BrCl2NO
SMILES
C1C(CO1)C(C#N)C2=C(C(=CC(=C2)Cl)Br)Cl
InChI
InChI=1S/C11H8BrCl2NO/c12-10-2-7(13)1-8(11(10)14)9(3-15)6-4-16-5-6/h1-2,6,9H,4-5H2
InChIKey
NZBHQXWFNGLNBX-UHFFFAOYSA-N
Compound name
2-(3-bromo-2,5-dichlorophenyl)-2-(oxetan-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.91663 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.92391 139.4
[M+Na]+ 341.90585 153.8
[M-H]- 317.90935 146.3
[M+NH4]+ 336.95045 151.3
[M+K]+ 357.87979 144.1
[M+H-H2O]+ 301.91389 130.3
[M+HCOO]- 363.91483 149.3
[M+CH3COO]- 377.93048 212.5
[M+Na-2H]- 339.89130 145.2
[M]+ 318.91608 161.0
[M]- 318.91718 161.0
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.