CID 44754917

3-fluoro-5-formylbenzonitrile

Structural Information

Molecular Formula
C8H4FNO
SMILES
C1=C(C=C(C=C1C#N)F)C=O
InChI
InChI=1S/C8H4FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
InChIKey
MJDZWYNXMPFSJE-UHFFFAOYSA-N
Compound name
3-fluoro-5-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

189
Patents

149.0277 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03498 125.4
[M+Na]+ 172.01692 137.2
[M-H]- 148.02042 128.2
[M+NH4]+ 167.06152 144.9
[M+K]+ 187.99086 134.1
[M+H-H2O]+ 132.02496 113.1
[M+HCOO]- 194.02590 146.1
[M+CH3COO]- 208.04155 188.4
[M+Na-2H]- 170.00237 131.9
[M]+ 149.02715 120.3
[M]- 149.02825 120.3
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