CID 46315211

4-fluoro-2-cyanobenzoic acid

Structural Information

Molecular Formula
C8H4FNO2
SMILES
C1=CC(=C(C=C1F)C#N)C(=O)O
InChI
InChI=1S/C8H4FNO2/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3H,(H,11,12)
InChIKey
SVBQRUGIKCKEQZ-UHFFFAOYSA-N
Compound name
2-cyano-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

165.02261 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.029886 130.7
[M+Na]+ 188.011828 141.7
[M-H]- 164.015334 132.2
[M+NH4]+ 183.056433 148.8
[M+K]+ 203.985768 138.8
[M+H-H2O]+ 148.019870 118.4
[M+HCOO]- 210.020811 149.3
[M+CH3COO]- 224.036461 188.7
[M+Na-2H]- 185.997276 135.4
[M]+ 165.02206142 124.5
[M]- 165.02315858 124.5
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