CID 19094335

1-bromo-2-methylpropyl propionate

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CCC(=O)OC(C(C)C)Br

InChI

InChI=1S/C7H13BrO2/c1-4-6(9)10-7(8)5(2)3/h5,7H,4H2,1-3H3

InChIKey

BGWYAZUHYJKMEJ-UHFFFAOYSA-N

Compound name

(1-bromo-2-methylpropyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 208.00989 Da
Monoisotopic Mass: 2.8
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	139.9
[M+Na]+	230.99911	149.8
[M-H]-	207.00261	143.0
[M+NH4]+	226.04371	162.3
[M+K]+	246.97305	141.0
[M+H-H2O]+	191.00715	140.4
[M+HCOO]-	253.00809	158.6
[M+CH3COO]-	267.02374	185.5
[M+Na-2H]-	228.98456	143.8
[M]+	208.00934	159.9
[M]-	208.01044	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe