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]+ 213.05578 141.9
[M+Na]+ 235.03772 148.5
[M-H]- 211.04122 141.6
[M+NH4]+ 230.08232 158.8
[M+K]+ 251.01166 146.6
[M+H-H2O]+ 195.04576 135.5
[M+HCOO]- 257.04670 160.3
[M+CH3COO]- 271.06235 182.2
[M+Na-2H]- 233.02317 143.6
[M]+ 212.04795 140.1
[M]- 212.04905 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