CID 44144919

52479-58-0

Structural Information

Molecular Formula

C₁₁H₂₄O₄

SMILES

CC(C)(COCCCO)COCCCO

InChI

InChI=1S/C11H24O4/c1-11(2,9-14-7-3-5-12)10-15-8-4-6-13/h12-13H,3-10H2,1-2H3

InChIKey

TXQSSRQPVYENEB-UHFFFAOYSA-N

Compound name

3-[3-(3-hydroxypropoxy)-2,2-dimethylpropoxy]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 220.16747 Da
Monoisotopic Mass: 0.5
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]+	221.17475	154.8
[M+Na]+	243.15669	159.4
[M-H]-	219.16019	151.5
[M+NH4]+	238.20129	172.1
[M+K]+	259.13063	158.4
[M+H-H2O]+	203.16473	149.9
[M+HCOO]-	265.16567	173.4
[M+CH3COO]-	279.18132	185.3
[M+Na-2H]-	241.14214	159.0
[M]+	220.16692	159.6
[M]-	220.16802	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe