CID 152566018

5-(cyanomethyl)-2-fluorobenzoic acid

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1=CC(=C(C=C1CC#N)C(=O)O)F
InChI
InChI=1S/C9H6FNO2/c10-8-2-1-6(3-4-11)5-7(8)9(12)13/h1-2,5H,3H2,(H,12,13)
InChIKey
YQMPCKWMMXYFCK-UHFFFAOYSA-N
Compound name
5-(cyanomethyl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.03825 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.045526 134.7
[M+Na]+ 202.027468 145.4
[M-H]- 178.030974 136.1
[M+NH4]+ 197.072073 152.3
[M+K]+ 218.001408 142.3
[M+H-H2O]+ 162.035510 122.3
[M+HCOO]- 224.036451 153.1
[M+CH3COO]- 238.052101 191.4
[M+Na-2H]- 200.012916 139.0
[M]+ 179.03770142 128.9
[M]- 179.03879858 128.9
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.