CID 134828280

4-amino-5-ethynyl-2-fluorobenzonitrile

Structural Information

Molecular Formula
C9H5FN2
SMILES
C#CC1=CC(=C(C=C1N)F)C#N
InChI
InChI=1S/C9H5FN2/c1-2-6-3-7(5-11)8(10)4-9(6)12/h1,3-4H,12H2
InChIKey
QWAJAVPPLIZYAP-UHFFFAOYSA-N
Compound name
4-amino-5-ethynyl-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

160.04367 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.050946 145.7
[M+Na]+ 183.032888 156.7
[M-H]- 159.036394 147.7
[M+NH4]+ 178.077493 159.1
[M+K]+ 199.006828 152.6
[M+H-H2O]+ 143.040930 131.1
[M+HCOO]- 205.041871 157.1
[M+CH3COO]- 219.057521 211.2
[M+Na-2H]- 181.018336 147.1
[M]+ 160.04312142 135.5
[M]- 160.04421858 135.5
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