CID 47002183

2,2-difluoro-2-(4-fluorophenyl)acetonitrile

Structural Information

Molecular Formula
C8H4F3N
SMILES
C1=CC(=CC=C1C(C#N)(F)F)F
InChI
InChI=1S/C8H4F3N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
InChIKey
HNQWMZOIYDDHSO-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-(4-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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 129.0
[M+Na]+ 194.01881 139.9
[M-H]- 170.02231 128.9
[M+NH4]+ 189.06341 147.3
[M+K]+ 209.99275 136.6
[M+H-H2O]+ 154.02685 115.2
[M+HCOO]- 216.02779 146.0
[M+CH3COO]- 230.04344 191.8
[M+Na-2H]- 192.00426 135.4
[M]+ 171.02904 120.1
[M]- 171.03014 120.1
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