CID 58115591

Methyl 2,4-difluoro-5-iodobenzoate

Structural Information

Molecular Formula

C₈H₅F₂IO₂

SMILES

COC(=O)C1=CC(=C(C=C1F)F)I

InChI

InChI=1S/C8H5F2IO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,1H3

InChIKey

RKMKPEBEUQDDMM-UHFFFAOYSA-N

Compound name

methyl 2,4-difluoro-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 297.93024 Da
Monoisotopic Mass: 2.6
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]+	298.93752	140.3
[M+Na]+	320.91946	143.6
[M-H]-	296.92296	135.4
[M+NH4]+	315.96406	155.5
[M+K]+	336.89340	147.6
[M+H-H2O]+	280.92750	129.9
[M+HCOO]-	342.92844	157.4
[M+CH3COO]-	356.94409	191.8
[M+Na-2H]-	318.90491	132.3
[M]+	297.92969	137.7
[M]-	297.93079	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe