CID 345395

2-(carboxymethyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C9H7FO4
SMILES
C1=CC(=C(C=C1F)CC(=O)O)C(=O)O
InChI
InChI=1S/C9H7FO4/c10-6-1-2-7(9(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
NJRYCMRYNLWLED-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

198.03284 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04012 136.4
[M+Na]+ 221.02206 144.7
[M-H]- 197.02556 136.6
[M+NH4]+ 216.06666 154.3
[M+K]+ 236.99600 142.5
[M+H-H2O]+ 181.03010 130.4
[M+HCOO]- 243.03104 156.2
[M+CH3COO]- 257.04669 179.4
[M+Na-2H]- 219.00751 139.3
[M]+ 198.03229 135.3
[M]- 198.03339 135.3
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