CID 45079385

3-ethynyl-4-fluorobenzaldehyde

Structural Information

Molecular Formula
C9H5FO
SMILES
C#CC1=C(C=CC(=C1)C=O)F
InChI
InChI=1S/C9H5FO/c1-2-8-5-7(6-11)3-4-9(8)10/h1,3-6H
InChIKey
JKQQTLCGZJYWTO-UHFFFAOYSA-N
Compound name
3-ethynyl-4-fluorobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

148.03244 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.03972 125.4
[M+Na]+ 171.02166 137.6
[M-H]- 147.02516 127.1
[M+NH4]+ 166.06626 144.8
[M+K]+ 186.99560 133.3
[M+H-H2O]+ 131.02970 113.8
[M+HCOO]- 193.03064 143.8
[M+CH3COO]- 207.04629 184.5
[M+Na-2H]- 169.00711 131.0
[M]+ 148.03189 119.8
[M]- 148.03299 119.8
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