CID 2774113

2-(difluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C8H5F2NO
SMILES
C1=CC=C(C(=C1)C#N)OC(F)F
InChI
InChI=1S/C8H5F2NO/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-4,8H
InChIKey
PLTPHQGNJHSBBR-UHFFFAOYSA-N
Compound name
2-(difluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

169.03392 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.041196 128.2
[M+Na]+ 192.023138 138.6
[M-H]- 168.026644 129.2
[M+NH4]+ 187.067743 146.5
[M+K]+ 207.997078 136.0
[M+H-H2O]+ 152.031180 114.6
[M+HCOO]- 214.032121 146.9
[M+CH3COO]- 228.047771 191.5
[M+Na-2H]- 190.008586 133.7
[M]+ 169.03337142 121.7
[M]- 169.03446858 121.7
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