CID 91623133

1-ethynyl-2,3-difluoro-4-methoxybenzene

Structural Information

Molecular Formula
C9H6F2O
SMILES
COC1=C(C(=C(C=C1)C#C)F)F
InChI
InChI=1S/C9H6F2O/c1-3-6-4-5-7(12-2)9(11)8(6)10/h1,4-5H,2H3
InChIKey
JFMROCFXMDXACL-UHFFFAOYSA-N
Compound name
1-ethynyl-2,3-difluoro-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.03867 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04595 125.7
[M+Na]+ 191.02789 138.3
[M-H]- 167.03139 126.4
[M+NH4]+ 186.07249 144.6
[M+K]+ 207.00183 134.5
[M+H-H2O]+ 151.03593 113.4
[M+HCOO]- 213.03687 143.1
[M+CH3COO]- 227.05252 188.8
[M+Na-2H]- 189.01334 130.4
[M]+ 168.03812 120.0
[M]- 168.03922 120.0
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.