CID 79018208

Methyl 3-fluoro-5-iodobenzoate

Structural Information

Molecular Formula
C8H6FIO2
SMILES
COC(=O)C1=CC(=CC(=C1)I)F
InChI
InChI=1S/C8H6FIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKey
BGSHMIKKQYYGHN-UHFFFAOYSA-N
Compound name
methyl 3-fluoro-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

279.93967 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.946946 139.6
[M+Na]+ 302.928888 141.9
[M-H]- 278.932394 135.6
[M+NH4]+ 297.973493 155.3
[M+K]+ 318.902828 146.3
[M+H-H2O]+ 262.936930 129.8
[M+HCOO]- 324.937871 157.7
[M+CH3COO]- 338.953521 188.1
[M+Na-2H]- 300.914336 132.7
[M]+ 279.93912142 137.7
[M]- 279.94021858 137.7
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