CID 50998787

4-ethynyl-2-fluoroaniline

Structural Information

Molecular Formula
C8H6FN
SMILES
C#CC1=CC(=C(C=C1)N)F
InChI
InChI=1S/C8H6FN/c1-2-6-3-4-8(10)7(9)5-6/h1,3-5H,10H2
InChIKey
WVXFDKDQIWTWIN-UHFFFAOYSA-N
Compound name
4-ethynyl-2-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

135.04843 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.05571 125.6
[M+Na]+ 158.03765 136.9
[M-H]- 134.04115 126.7
[M+NH4]+ 153.08225 144.9
[M+K]+ 174.01159 132.8
[M+H-H2O]+ 118.04569 113.9
[M+HCOO]- 180.04663 144.1
[M+CH3COO]- 194.06228 184.4
[M+Na-2H]- 156.02310 130.7
[M]+ 135.04788 117.3
[M]- 135.04898 117.3
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