CID 53403618

2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C10H9BrFN
SMILES
CC(C)(C#N)C1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C10H9BrFN/c1-10(2,6-13)8-4-3-7(11)5-9(8)12/h3-5H,1-2H3
InChIKey
WPCTXASXKDFYBT-UHFFFAOYSA-N
Compound name
2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

240.99023 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.99751 143.6
[M+Na]+ 263.97945 157.8
[M-H]- 239.98295 147.5
[M+NH4]+ 259.02405 163.1
[M+K]+ 279.95339 146.0
[M+H-H2O]+ 223.98749 136.8
[M+HCOO]- 285.98843 161.8
[M+CH3COO]- 300.00408 201.9
[M+Na-2H]- 261.96490 150.2
[M]+ 240.98968 154.8
[M]- 240.99078 154.8
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

patents stripe