CID 360986

Nsc623717

Structural Information

Molecular Formula

C₁₂H₁₈F₂O

SMILES

COC(C12CC3CC(C1)CC(C3)C2)(F)F

InChI

InChI=1S/C12H18F2O/c1-15-12(13,14)11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3

InChIKey

MBGKGXDDDMVQFN-UHFFFAOYSA-N

Compound name

1-[difluoro(methoxy)methyl]adamantane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.13257 Da
Monoisotopic Mass: 3.8
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]+	217.13985	154.2
[M+Na]+	239.12179	157.1
[M-H]-	215.12529	147.2
[M+NH4]+	234.16639	179.6
[M+K]+	255.09573	153.9
[M+H-H2O]+	199.12983	147.0
[M+HCOO]-	261.13077	158.1
[M+CH3COO]-	275.14642	162.3
[M+Na-2H]-	237.10724	164.7
[M]+	216.13202	152.3
[M]-	216.13312	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe