CID 8087

110-98-5

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

CC(COCC(C)O)O

InChI

InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3

InChIKey

AZUXKVXMJOIAOF-UHFFFAOYSA-N

Compound name

1-(2-hydroxypropoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 14590
Patents: 134.0943 Da
Monoisotopic Mass: -0.4
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]+	135.10158	128.6
[M+Na]+	157.08352	136.9
[M+NH4]+	152.12812	135.2
[M+K]+	173.05746	133.8
[M-H]-	133.08702	126.1
[M+Na-2H]-	155.06897	130.3
[M]+	134.09375	128.6
[M]-	134.09485	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe