CID 119000363

2-bromo-6-(difluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C8H4BrF2NO
SMILES
C1=CC(=C(C(=C1)Br)C#N)OC(F)F
InChI
InChI=1S/C8H4BrF2NO/c9-6-2-1-3-7(5(6)4-12)13-8(10)11/h1-3,8H
InChIKey
HEZIOFLOSYOBPM-UHFFFAOYSA-N
Compound name
2-bromo-6-(difluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.94443 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.95171 137.1
[M+Na]+ 269.93365 151.2
[M-H]- 245.93715 139.6
[M+NH4]+ 264.97825 155.9
[M+K]+ 285.90759 139.9
[M+H-H2O]+ 229.94169 129.0
[M+HCOO]- 291.94263 155.7
[M+CH3COO]- 305.95828 201.1
[M+Na-2H]- 267.91910 142.7
[M]+ 246.94388 147.7
[M]- 246.94498 147.7
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