CID 117278538

3-fluoro-4,5-dimethoxybenzonitrile

Structural Information

Molecular Formula
C9H8FNO2
SMILES
COC1=C(C(=CC(=C1)C#N)F)OC
InChI
InChI=1S/C9H8FNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3
InChIKey
HELPLPZTOYLQFV-UHFFFAOYSA-N
Compound name
3-fluoro-4,5-dimethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.05391 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.061186 131.3
[M+Na]+ 204.043128 143.2
[M-H]- 180.046634 134.3
[M+NH4]+ 199.087733 150.0
[M+K]+ 220.017068 141.2
[M+H-H2O]+ 164.051170 118.8
[M+HCOO]- 226.052111 151.9
[M+CH3COO]- 240.067761 194.8
[M+Na-2H]- 202.028576 136.9
[M]+ 181.05336142 128.8
[M]- 181.05445858 128.8
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.