CID 19022805

Tert-butyl 2-fluoro-6-iodobenzoate

Structural Information

Molecular Formula

C₁₁H₁₂FIO₂

SMILES

CC(C)(C)OC(=O)C1=C(C=CC=C1I)F

InChI

InChI=1S/C11H12FIO2/c1-11(2,3)15-10(14)9-7(12)5-4-6-8(9)13/h4-6H,1-3H3

InChIKey

WAWODSZRJQRWBH-UHFFFAOYSA-N

Compound name

tert-butyl 2-fluoro-6-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 321.9866 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	322.99388	154.4
[M+Na]+	344.97582	156.0
[M-H]-	320.97932	150.3
[M+NH4]+	340.02042	168.7
[M+K]+	360.94976	160.2
[M+H-H2O]+	304.98386	144.7
[M+HCOO]-	366.98480	170.1
[M+CH3COO]-	381.00045	196.3
[M+Na-2H]-	342.96127	146.5
[M]+	321.98605	153.0
[M]-	321.98715	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe