CID 89120210

3-ethoxy-5-fluorobenzonitrile

Structural Information

Molecular Formula
C9H8FNO
SMILES
CCOC1=CC(=CC(=C1)C#N)F
InChI
InChI=1S/C9H8FNO/c1-2-12-9-4-7(6-11)3-8(10)5-9/h3-5H,2H2,1H3
InChIKey
FDDOTZAPSATXFU-UHFFFAOYSA-N
Compound name
3-ethoxy-5-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

165.05899 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.066266 129.5
[M+Na]+ 188.048208 140.8
[M-H]- 164.051714 132.1
[M+NH4]+ 183.092813 148.6
[M+K]+ 204.022148 138.0
[M+H-H2O]+ 148.056250 117.0
[M+HCOO]- 210.057191 149.9
[M+CH3COO]- 224.072841 192.0
[M+Na-2H]- 186.033656 135.7
[M]+ 165.05844142 125.4
[M]- 165.05953858 125.4
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