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

3
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]+	221.174746	154.8
[M+Na]+	243.156688	159.4
[M-H]-	219.160194	151.5
[M+NH4]+	238.201293	172.1
[M+K]+	259.130628	158.4
[M+H-H2O]+	203.164730	149.9
[M+HCOO]-	265.165671	173.4
[M+CH3COO]-	279.181321	185.3
[M+Na-2H]-	241.142136	159.0
[M]+	220.16692142	159.6
[M]-	220.16801858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe