CID 24795525

2-ethynyl-4-fluorobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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

literature stripe

Patent stripe

patents stripe