CID 7842

Propargyl bromide

Structural Information

Molecular Formula

SMILES

C#CCBr

InChI

InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2

InChIKey

YORCIIVHUBAYBQ-UHFFFAOYSA-N

Compound name

3-bromoprop-1-yne

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 121
References: 30658
Patents: 117.94181 Da
Monoisotopic Mass: 1.1
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]+	118.949086	108.9
[M+Na]+	140.931028	123.3
[M-H]-	116.934534	110.8
[M+NH4]+	135.975633	132.3
[M+K]+	156.904968	113.4
[M+H-H2O]+	100.939070	104.7
[M+HCOO]-	162.940011	128.2
[M+CH3COO]-	176.955661	177.8
[M+Na-2H]-	138.916476	118.4
[M]+	117.94126142	120.3
[M]-	117.94235858	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe