CID 11513757

2-ethynyl-4-fluoroaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
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

literature stripe

Patent stripe

patents stripe