CID 154727303

4-ethynyl-2,3-difluorobenzaldehyde

Structural Information

Molecular Formula
C9H4F2O
SMILES
C#CC1=C(C(=C(C=C1)C=O)F)F
InChI
InChI=1S/C9H4F2O/c1-2-6-3-4-7(5-12)9(11)8(6)10/h1,3-5H
InChIKey
CEALTRHOIQSLOY-UHFFFAOYSA-N
Compound name
4-ethynyl-2,3-difluorobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.02303 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03031 125.5
[M+Na]+ 189.01225 138.3
[M-H]- 165.01575 126.2
[M+NH4]+ 184.05685 144.4
[M+K]+ 204.98619 134.0
[M+H-H2O]+ 149.02029 113.2
[M+HCOO]- 211.02123 143.0
[M+CH3COO]- 225.03688 188.0
[M+Na-2H]- 186.99770 130.1
[M]+ 166.02248 119.1
[M]- 166.02358 119.1
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

No patent data available for this compound.