CID 2120276

122835-14-7

Structural Information

Molecular Formula

C₁₀H₇BrO₂

SMILES

C#CCOC1=C(C=C(C=C1)Br)C=O

InChI

InChI=1S/C10H7BrO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6-7H,5H2

InChIKey

NZDZQWZJQYKDBC-UHFFFAOYSA-N

Compound name

5-bromo-2-prop-2-ynoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 11
Patents: 237.96294 Da
Monoisotopic Mass: 2.2
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]+	238.97022	141.2
[M+Na]+	260.95216	145.9
[M+NH4]+	255.99676	143.2
[M+K]+	276.92610	142.3
[M-H]-	236.95566	135.0
[M+Na-2H]-	258.93761	142.7
[M]+	237.96239	138.4
[M]-	237.96349	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe