CID 20248545

2-bromopropyl propanoate

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

CCC(=O)OCC(C)Br

InChI

InChI=1S/C6H11BrO2/c1-3-6(8)9-4-5(2)7/h5H,3-4H2,1-2H3

InChIKey

YCBKTQWFIBVEQP-UHFFFAOYSA-N

Compound name

2-bromopropyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 193.99425 Da
Monoisotopic Mass: 1.8
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]+	195.00153	134.9
[M+Na]+	216.98347	145.4
[M-H]-	192.98697	138.0
[M+NH4]+	212.02807	157.9
[M+K]+	232.95741	136.5
[M+H-H2O]+	176.99151	135.6
[M+HCOO]-	238.99245	154.9
[M+CH3COO]-	253.00810	181.9
[M+Na-2H]-	214.96892	140.6
[M]+	193.99370	155.2
[M]-	193.99480	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe