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

11
Patents

171.02959 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.036866 129.0
[M+Na]+ 194.018808 139.9
[M-H]- 170.022314 128.9
[M+NH4]+ 189.063413 147.3
[M+K]+ 209.992748 136.6
[M+H-H2O]+ 154.026850 115.2
[M+HCOO]- 216.027791 146.0
[M+CH3COO]- 230.043441 191.8
[M+Na-2H]- 192.004256 135.4
[M]+ 171.02904142 120.1
[M]- 171.03013858 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