CID 12071

618-93-9

Structural Information

Molecular Formula
C9H8FIO2
SMILES
CCOC(=O)C1=CC(=C(C=C1)F)I
InChI
InChI=1S/C9H8FIO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKey
QEUVGNOTLWOYDH-UHFFFAOYSA-N
Compound name
ethyl 4-fluoro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

293.95532 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.96260 144.6
[M+Na]+ 316.94454 146.5
[M-H]- 292.94804 140.4
[M+NH4]+ 311.98914 159.8
[M+K]+ 332.91848 150.7
[M+H-H2O]+ 276.95258 134.6
[M+HCOO]- 338.95352 162.4
[M+CH3COO]- 352.96917 190.9
[M+Na-2H]- 314.92999 137.1
[M]+ 293.95477 143.1
[M]- 293.95587 143.1
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