CID 15977

Methacrolein dimer

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC1=COC(CC1)(C)C=O

InChI

InChI=1S/C8H12O2/c1-7-3-4-8(2,6-9)10-5-7/h5-6H,3-4H2,1-2H3

InChIKey

DYVJZCIYRQUXBA-UHFFFAOYSA-N

Compound name

2,5-dimethyl-3,4-dihydropyran-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 296
Patents: 140.08372 Da
Monoisotopic Mass: 0.8
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]+	141.09100	125.9
[M+Na]+	163.07294	133.9
[M-H]-	139.07644	130.5
[M+NH4]+	158.11754	148.5
[M+K]+	179.04688	134.5
[M+H-H2O]+	123.08098	121.6
[M+HCOO]-	185.08192	147.8
[M+CH3COO]-	199.09757	172.8
[M+Na-2H]-	161.05839	134.4
[M]+	140.08317	126.2
[M]-	140.08427	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe