CID 4047226

Dimethyl 5-fluoroisophthalate

Structural Information

Molecular Formula
C10H9FO4
SMILES
COC(=O)C1=CC(=CC(=C1)F)C(=O)OC
InChI
InChI=1S/C10H9FO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
InChIKey
XEOLLJWHFPBAMQ-UHFFFAOYSA-N
Compound name
dimethyl 5-fluorobenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

212.0485 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.055776 139.9
[M+Na]+ 235.037718 148.8
[M-H]- 211.041224 142.9
[M+NH4]+ 230.082323 158.9
[M+K]+ 251.011658 148.3
[M+H-H2O]+ 195.045760 133.3
[M+HCOO]- 257.046701 162.5
[M+CH3COO]- 271.062351 186.1
[M+Na-2H]- 233.023166 143.3
[M]+ 212.04795142 142.8
[M]- 212.04904858 142.8
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