CID 142601129

2337348-25-9

Structural Information

Molecular Formula

C₁₃H₂₄O₃

SMILES

CC(=CCOCC(COCC=C(C)C)O)C

InChI

InChI=1S/C13H24O3/c1-11(2)5-7-15-9-13(14)10-16-8-6-12(3)4/h5-6,13-14H,7-10H2,1-4H3

InChIKey

MLCXCOREYPNKCM-UHFFFAOYSA-N

Compound name

1,3-bis(3-methylbut-2-enoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 228.17255 Da
Monoisotopic Mass: 2.3
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]+	229.17983	159.1
[M+Na]+	251.16177	163.0
[M-H]-	227.16527	157.0
[M+NH4]+	246.20637	176.5
[M+K]+	267.13571	161.7
[M+H-H2O]+	211.16981	153.6
[M+HCOO]-	273.17075	177.2
[M+CH3COO]-	287.18640	190.9
[M+Na-2H]-	249.14722	158.1
[M]+	228.17200	161.9
[M]-	228.17310	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe