CID 2736990

4-(difluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C8H5F2NO
SMILES
C1=CC(=CC=C1C#N)OC(F)F
InChI
InChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8H
InChIKey
OGMOYCCCAFJQKI-UHFFFAOYSA-N
Compound name
4-(difluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

71
Patents

169.03392 Da
Monoisotopic Mass

2.6
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

literature stripe

Patent stripe

patents stripe