CID 130160285

3-(difluoromethoxy)-5-fluorobenzonitrile

Structural Information

Molecular Formula
C8H4F3NO
SMILES
C1=C(C=C(C=C1OC(F)F)F)C#N
InChI
InChI=1S/C8H4F3NO/c9-6-1-5(4-12)2-7(3-6)13-8(10)11/h1-3,8H
InChIKey
ZIVHFFLWAXQQNR-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)-5-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

187.0245 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.031776 128.5
[M+Na]+ 210.013718 139.6
[M-H]- 186.017224 128.5
[M+NH4]+ 205.058323 146.3
[M+K]+ 225.987658 136.9
[M+H-H2O]+ 170.021760 114.3
[M+HCOO]- 232.022701 146.2
[M+CH3COO]- 246.038351 195.0
[M+Na-2H]- 207.999166 132.9
[M]+ 187.02395142 121.2
[M]- 187.02504858 121.2
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