CID 165765995

4-ethynyl-2,5-difluorobenzonitrile

Structural Information

Molecular Formula
C9H3F2N
SMILES
C#CC1=CC(=C(C=C1F)C#N)F
InChI
InChI=1S/C9H3F2N/c1-2-6-3-9(11)7(5-12)4-8(6)10/h1,3-4H
InChIKey
XUGXXIHJWLBFKK-UHFFFAOYSA-N
Compound name
4-ethynyl-2,5-difluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.02336 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03064 138.7
[M+Na]+ 186.01258 150.5
[M-H]- 162.01608 140.4
[M+NH4]+ 181.05718 152.6
[M+K]+ 201.98652 146.1
[M+H-H2O]+ 146.02062 123.9
[M+HCOO]- 208.02156 149.6
[M+CH3COO]- 222.03721 210.3
[M+Na-2H]- 183.99803 141.0
[M]+ 163.02281 129.2
[M]- 163.02391 129.2
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

No patent data available for this compound.