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

38
Patents

135.04843 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.055706 125.6
[M+Na]+ 158.037648 136.9
[M-H]- 134.041154 126.7
[M+NH4]+ 153.082253 144.9
[M+K]+ 174.011588 132.8
[M+H-H2O]+ 118.045690 113.9
[M+HCOO]- 180.046631 144.1
[M+CH3COO]- 194.062281 184.4
[M+Na-2H]- 156.023096 130.7
[M]+ 135.04788142 117.3
[M]- 135.04897858 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