CID 2778468

4-cyano-3-fluorobenzoic acid

Structural Information

Molecular Formula
C8H4FNO2
SMILES
C1=CC(=C(C=C1C(=O)O)F)C#N
InChI
InChI=1S/C8H4FNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)
InChIKey
ZWKNDLMYSLLMRF-UHFFFAOYSA-N
Compound name
4-cyano-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

562
Patents

165.02261 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.02989 130.7
[M+Na]+ 188.01183 141.7
[M-H]- 164.01533 132.2
[M+NH4]+ 183.05643 148.8
[M+K]+ 203.98577 138.8
[M+H-H2O]+ 148.01987 118.4
[M+HCOO]- 210.02081 149.3
[M+CH3COO]- 224.03646 188.7
[M+Na-2H]- 185.99728 135.4
[M]+ 165.02206 124.5
[M]- 165.02316 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