CID 135392623

1523412-39-6

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

CC1(CCOCC1)C(=O)CBr

InChI

InChI=1S/C8H13BrO2/c1-8(7(10)6-9)2-4-11-5-3-8/h2-6H2,1H3

InChIKey

YFSBVNMMZKMOND-UHFFFAOYSA-N

Compound name

2-bromo-1-(4-methyloxan-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 220.00989 Da
Monoisotopic Mass: 1.4
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]+	221.017166	140.9
[M+Na]+	242.999108	149.8
[M-H]-	219.002614	147.1
[M+NH4]+	238.043713	163.1
[M+K]+	258.973048	141.7
[M+H-H2O]+	203.007150	142.2
[M+HCOO]-	265.008091	157.9
[M+CH3COO]-	279.023741	183.4
[M+Na-2H]-	240.984556	148.4
[M]+	220.00934142	157.5
[M]-	220.01043858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe