CID 11586483

89563-44-0

Structural Information

Molecular Formula

C₇H₁₀BrNO

SMILES

CC(C)(C)C(=O)C(C#N)Br

InChI

InChI=1S/C7H10BrNO/c1-7(2,3)6(10)5(8)4-9/h5H,1-3H3

InChIKey

JCPSORMNCXDSGA-UHFFFAOYSA-N

Compound name

2-bromo-4,4-dimethyl-3-oxopentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 202.99458 Da
Monoisotopic Mass: 2.1
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]+	204.00186	135.9
[M+Na]+	225.98380	137.3
[M+NH4]+	221.02840	137.2
[M+K]+	241.95774	136.1
[M-H]-	201.98730	127.6
[M+Na-2H]-	223.96925	134.9
[M]+	202.99403	131.9
[M]-	202.99513	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe