CID 53211105

5-(3-cyanophenyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C14H8FNO2
SMILES
C1=CC(=CC(=C1)C2=CC(=C(C=C2)F)C(=O)O)C#N
InChI
InChI=1S/C14H8FNO2/c15-13-5-4-11(7-12(13)14(17)18)10-3-1-2-9(6-10)8-16/h1-7H,(H,17,18)
InChIKey
YQWQJXPYAWCOFJ-UHFFFAOYSA-N
Compound name
5-(3-cyanophenyl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05391 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06119 154.6
[M+Na]+ 264.04313 165.7
[M-H]- 240.04663 158.2
[M+NH4]+ 259.08773 169.6
[M+K]+ 280.01707 159.8
[M+H-H2O]+ 224.05117 140.7
[M+HCOO]- 286.05211 172.5
[M+CH3COO]- 300.06776 202.1
[M+Na-2H]- 262.02858 157.5
[M]+ 241.05336 148.2
[M]- 241.05446 148.2
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.