CID 85782230

4-methoxybut-2-ynal

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

COCC#CC=O

InChI

InChI=1S/C5H6O2/c1-7-5-3-2-4-6/h4H,5H2,1H3

InChIKey

LIJTXPHGQSEIGB-UHFFFAOYSA-N

Compound name

4-methoxybut-2-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 98.03678 Da
Monoisotopic Mass: 0.0
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]+	99.044056	114.6
[M+Na]+	121.025998	125.2
[M-H]-	97.029504	114.9
[M+NH4]+	116.070603	135.8
[M+K]+	136.999938	124.4
[M+H-H2O]+	81.034040	104.7
[M+HCOO]-	143.034981	134.0
[M+CH3COO]-	157.050631	174.2
[M+Na-2H]-	119.011446	121.9
[M]+	98.03623142	111.7
[M]-	98.03732858	111.7

Literature stripe

literature stripe

Patent stripe

patents stripe