CID 50990542

2-(2-fluorophenyl)butanedioic acid

Structural Information

Molecular Formula
C10H9FO4
SMILES
C1=CC=C(C(=C1)C(CC(=O)O)C(=O)O)F
InChI
InChI=1S/C10H9FO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5H2,(H,12,13)(H,14,15)
InChIKey
KPKJCNYCVCNXTN-UHFFFAOYSA-N
Compound name
2-(2-fluorophenyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.0485 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.055776 141.9
[M+Na]+ 235.037718 148.5
[M-H]- 211.041224 141.6
[M+NH4]+ 230.082323 158.8
[M+K]+ 251.011658 146.6
[M+H-H2O]+ 195.045760 135.5
[M+HCOO]- 257.046701 160.3
[M+CH3COO]- 271.062351 182.2
[M+Na-2H]- 233.023166 143.6
[M]+ 212.04795142 140.1
[M]- 212.04904858 140.1
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