CID 41674

55956-25-7

Structural Information

Molecular Formula

C₉H₁₈O₃

SMILES

CC(COC(C)COCC=C)O

InChI

InChI=1S/C9H18O3/c1-4-5-11-7-9(3)12-6-8(2)10/h4,8-10H,1,5-7H2,2-3H3

InChIKey

PDCBTSVBFUQBNN-UHFFFAOYSA-N

Compound name

1-(1-prop-2-enoxypropan-2-yloxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 546
Patents: 174.1256 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]+	175.132876	141.6
[M+Na]+	197.114818	147.0
[M-H]-	173.118324	140.0
[M+NH4]+	192.159423	161.2
[M+K]+	213.088758	146.8
[M+H-H2O]+	157.122860	136.7
[M+HCOO]-	219.123801	161.8
[M+CH3COO]-	233.139451	180.3
[M+Na-2H]-	195.100266	144.0
[M]+	174.12505142	144.5
[M]-	174.12614858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe