CID 100613119

2-(difluoromethyl)-6-fluorobenzonitrile

Structural Information

Molecular Formula
C8H4F3N
SMILES
C1=CC(=C(C(=C1)F)C#N)C(F)F
InChI
InChI=1S/C8H4F3N/c9-7-3-1-2-5(8(10)11)6(7)4-12/h1-3,8H
InChIKey
WLKHYBNMZWIWGN-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)-6-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.02959 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03687 126.0
[M+Na]+ 194.01881 137.2
[M-H]- 170.02231 126.1
[M+NH4]+ 189.06341 144.4
[M+K]+ 209.99275 133.9
[M+H-H2O]+ 154.02685 112.0
[M+HCOO]- 216.02779 143.5
[M+CH3COO]- 230.04344 193.2
[M+Na-2H]- 192.00426 130.4
[M]+ 171.02904 117.4
[M]- 171.03014 117.4
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.