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

4
Patents

168.03867 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.045946 125.7
[M+Na]+ 191.027888 138.3
[M-H]- 167.031394 126.4
[M+NH4]+ 186.072493 144.6
[M+K]+ 207.001828 134.5
[M+H-H2O]+ 151.035930 113.4
[M+HCOO]- 213.036871 143.1
[M+CH3COO]- 227.052521 188.8
[M+Na-2H]- 189.013336 130.4
[M]+ 168.03812142 120.0
[M]- 168.03921858 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

patents stripe