CID 87676108

Methyl 4-bromo-2,2-dimethyl-3-oxopentanoate

Structural Information

Molecular Formula

C₈H₁₃BrO₃

SMILES

CC(C(=O)C(C)(C)C(=O)OC)Br

InChI

InChI=1S/C8H13BrO3/c1-5(9)6(10)8(2,3)7(11)12-4/h5H,1-4H3

InChIKey

HYCVVIHRSINHDF-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2,2-dimethyl-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 236.0048 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]+	237.01208	144.3
[M+Na]+	258.99402	154.5
[M-H]-	234.99752	147.5
[M+NH4]+	254.03862	165.7
[M+K]+	274.96796	145.7
[M+H-H2O]+	219.00206	145.2
[M+HCOO]-	281.00300	161.8
[M+CH3COO]-	295.01865	189.6
[M+Na-2H]-	256.97947	148.6
[M]+	236.00425	165.0
[M]-	236.00535	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe