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

11
Patents

160.04367 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05095 145.7
[M+Na]+ 183.03289 156.7
[M-H]- 159.03639 147.7
[M+NH4]+ 178.07749 159.1
[M+K]+ 199.00683 152.6
[M+H-H2O]+ 143.04093 131.1
[M+HCOO]- 205.04187 157.1
[M+CH3COO]- 219.05752 211.2
[M+Na-2H]- 181.01834 147.1
[M]+ 160.04312 135.5
[M]- 160.04422 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