CID 19094335

1-bromo-2-methylpropyl propanoate

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: 16
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]+	209.017166	139.9
[M+Na]+	230.999108	149.8
[M-H]-	207.002614	143.0
[M+NH4]+	226.043713	162.3
[M+K]+	246.973048	141.0
[M+H-H2O]+	191.007150	140.4
[M+HCOO]-	253.008091	158.6
[M+CH3COO]-	267.023741	185.5
[M+Na-2H]-	228.984556	143.8
[M]+	208.00934142	159.9
[M]-	208.01043858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe