CID 13396742

40630-86-2

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OCC#C)Br

InChI

InChI=1S/C7H9BrO2/c1-4-5-10-6(9)7(2,3)8/h1H,5H2,2-3H3

InChIKey

XTILOBFYTKJHJZ-UHFFFAOYSA-N

Compound name

prop-2-ynyl 2-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 203.97859 Da
Monoisotopic Mass: 1.6
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]+	204.98587	134.1
[M+Na]+	226.96781	147.3
[M-H]-	202.97131	135.7
[M+NH4]+	222.01241	154.5
[M+K]+	242.94175	137.4
[M+H-H2O]+	186.97585	129.3
[M+HCOO]-	248.97679	150.7
[M+CH3COO]-	262.99244	190.6
[M+Na-2H]-	224.95326	140.5
[M]+	203.97804	147.4
[M]-	203.97914	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe