CID 84795157

1781212-27-8

Structural Information

Molecular Formula
C8H4BrF2N
SMILES
C1=CC(=C(C(=C1CC#N)Br)F)F
InChI
InChI=1S/C8H4BrF2N/c9-7-5(3-4-12)1-2-6(10)8(7)11/h1-2H,3H2
InChIKey
IVMYDJVGZNHDRZ-UHFFFAOYSA-N
Compound name
2-(2-bromo-3,4-difluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

230.94952 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.95680 132.7
[M+Na]+ 253.93874 148.0
[M-H]- 229.94224 135.7
[M+NH4]+ 248.98334 152.6
[M+K]+ 269.91268 136.0
[M+H-H2O]+ 213.94678 125.2
[M+HCOO]- 275.94772 152.1
[M+CH3COO]- 289.96337 199.8
[M+Na-2H]- 251.92419 139.1
[M]+ 230.94897 143.1
[M]- 230.95007 143.1
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

patents stripe