CID 2796293

51368-55-9

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

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

InChI

InChI=1S/C7H13BrO2/c1-5(2)10-6(9)7(3,4)8/h5H,1-4H3

InChIKey

UNZJYKKJZGIFCG-UHFFFAOYSA-N

Compound name

propan-2-yl 2-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 208.00989 Da
Monoisotopic Mass: 2.3
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]+	209.01717	139.3
[M+Na]+	230.99911	149.9
[M-H]-	207.00261	142.6
[M+NH4]+	226.04371	161.9
[M+K]+	246.97305	141.0
[M+H-H2O]+	191.00715	140.5
[M+HCOO]-	253.00809	157.6
[M+CH3COO]-	267.02374	185.0
[M+Na-2H]-	228.98456	145.1
[M]+	208.00934	159.5
[M]-	208.01044	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe