CID 82708756

1545570-06-6

Structural Information

Molecular Formula
C9H7BrF2N2
SMILES
C1=CC(=C(C=C1Br)C#N)NCC(F)F
InChI
InChI=1S/C9H7BrF2N2/c10-7-1-2-8(6(3-7)4-13)14-5-9(11)12/h1-3,9,14H,5H2
InChIKey
IXFUUXPSANRPOT-UHFFFAOYSA-N
Compound name
5-bromo-2-(2,2-difluoroethylamino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.97607 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.98335 143.7
[M+Na]+ 282.96529 156.4
[M-H]- 258.96879 145.7
[M+NH4]+ 278.00989 161.6
[M+K]+ 298.93923 144.3
[M+H-H2O]+ 242.97333 134.8
[M+HCOO]- 304.97427 162.4
[M+CH3COO]- 318.98992 206.0
[M+Na-2H]- 280.95074 148.7
[M]+ 259.97552 152.5
[M]- 259.97662 152.5
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.