CID 15579857

83249-16-5

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

CC(=O)C12CC(C1)(C2)C

InChI

InChI=1S/C8H12O/c1-6(9)8-3-7(2,4-8)5-8/h3-5H2,1-2H3

InChIKey

BBMSQNYVFDWXJD-UHFFFAOYSA-N

Compound name

1-(3-methyl-1-bicyclo[1.1.1]pentanyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 124.08881 Da
Monoisotopic Mass: 1.0
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]+	125.09609	145.6
[M+Na]+	147.07803	150.3
[M-H]-	123.08153	149.4
[M+NH4]+	142.12263	153.7
[M+K]+	163.05197	155.8
[M+H-H2O]+	107.08607	133.9
[M+HCOO]-	169.08701	158.7
[M+CH3COO]-	183.10266	203.3
[M+Na-2H]-	145.06348	152.1
[M]+	124.08826	170.4
[M]-	124.08936	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe