CID 2778462

5-cyano-2-fluorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

165.02261 Da
Monoisotopic Mass

1.4
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

literature stripe

Patent stripe

patents stripe