CID 22568800

Methyl 2-fluoro-4-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
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

literature stripe

Patent stripe

patents stripe