CID 66545211

5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile

Structural Information

Molecular Formula
C11H10FNO2
SMILES
C1COC(OC1)C2=CC(=C(C=C2)F)C#N
InChI
InChI=1S/C11H10FNO2/c12-10-3-2-8(6-9(10)7-13)11-14-4-1-5-15-11/h2-3,6,11H,1,4-5H2
InChIKey
GSWHWJOQQXLUGU-UHFFFAOYSA-N
Compound name
5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.06955 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.076826 139.0
[M+Na]+ 230.058768 148.6
[M-H]- 206.062274 144.1
[M+NH4]+ 225.103373 153.5
[M+K]+ 246.032708 146.5
[M+H-H2O]+ 190.066810 125.0
[M+HCOO]- 252.067751 154.7
[M+CH3COO]- 266.083401 196.3
[M+Na-2H]- 228.044216 145.3
[M]+ 207.06900142 131.8
[M]- 207.07009858 131.8
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

No patent data available for this compound.