CID 138970840

2242693-90-7

Structural Information

Molecular Formula

C₉H₁₁F₂IO₂

SMILES

CCOC(=O)C(C12CC(C1)(C2)I)(F)F

InChI

InChI=1S/C9H11F2IO2/c1-2-14-6(13)9(10,11)7-3-8(12,4-7)5-7/h2-5H2,1H3

InChIKey

FOCATRKRFCIOGQ-UHFFFAOYSA-N

Compound name

ethyl 2,2-difluoro-2-(3-iodo-1-bicyclo[1.1.1]pentanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.97717 Da
Monoisotopic Mass: 2.8
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]+	316.98445	165.8
[M+Na]+	338.96639	164.9
[M-H]-	314.96989	162.3
[M+NH4]+	334.01099	168.0
[M+K]+	354.94033	174.0
[M+H-H2O]+	298.97443	150.8
[M+HCOO]-	360.97537	172.3
[M+CH3COO]-	374.99102	218.1
[M+Na-2H]-	336.95184	162.3
[M]+	315.97662	186.4
[M]-	315.97772	186.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.