CID 197820

Adamantyl bromomethyl ketone

Structural Information

Molecular Formula

C₁₂H₁₇BrO

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)CBr

InChI

InChI=1S/C12H17BrO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2

InChIKey

KWCDIRFSULAMOC-UHFFFAOYSA-N

Compound name

1-(1-adamantyl)-2-bromoethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 287
Patents: 256.0463 Da
Monoisotopic Mass: 3.3
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]+	257.053576	156.7
[M+Na]+	279.035518	161.9
[M-H]-	255.039024	155.0
[M+NH4]+	274.080123	183.3
[M+K]+	295.009458	151.9
[M+H-H2O]+	239.043560	157.1
[M+HCOO]-	301.044501	162.0
[M+CH3COO]-	315.060151	167.0
[M+Na-2H]-	277.020966	166.8
[M]+	256.04575142	173.7
[M]-	256.04684858	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe