CID 15061725

Bromomethyl propanoate

Structural Information

Molecular Formula

SMILES

CCC(=O)OCBr

InChI

InChI=1S/C4H7BrO2/c1-2-4(6)7-3-5/h2-3H2,1H3

InChIKey

YXASHNSJWVCWQQ-UHFFFAOYSA-N

Compound name

bromomethyl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 249
Patents: 165.96294 Da
Monoisotopic Mass: 1.7
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]+	166.970216	124.9
[M+Na]+	188.952158	136.5
[M-H]-	164.955664	128.4
[M+NH4]+	183.996763	149.1
[M+K]+	204.926098	127.7
[M+H-H2O]+	148.960200	126.0
[M+HCOO]-	210.961141	146.5
[M+CH3COO]-	224.976791	175.5
[M+Na-2H]-	186.937606	132.9
[M]+	165.96239142	145.2
[M]-	165.96348858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe