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

26
Patents

198.03284 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.040116 136.4
[M+Na]+ 221.022058 144.7
[M-H]- 197.025564 136.6
[M+NH4]+ 216.066663 154.3
[M+K]+ 236.995998 142.5
[M+H-H2O]+ 181.030100 130.4
[M+HCOO]- 243.031041 156.2
[M+CH3COO]- 257.046691 179.4
[M+Na-2H]- 219.007506 139.3
[M]+ 198.03229142 135.3
[M]- 198.03338858 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