CID 117735062

4-ethynyl-3-fluorobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

148.03244 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.039716 125.4
[M+Na]+ 171.021658 137.6
[M-H]- 147.025164 127.1
[M+NH4]+ 166.066263 144.8
[M+K]+ 186.995598 133.3
[M+H-H2O]+ 131.029700 113.8
[M+HCOO]- 193.030641 143.8
[M+CH3COO]- 207.046291 184.5
[M+Na-2H]- 169.007106 131.0
[M]+ 148.03189142 119.8
[M]- 148.03298858 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