CID 554378

1,1-dimethoxypropan-2-ol

Structural Information

Molecular Formula

C₅H₁₂O₃

SMILES

CC(C(OC)OC)O

InChI

InChI=1S/C5H12O3/c1-4(6)5(7-2)8-3/h4-6H,1-3H3

InChIKey

PRAYXKGWSGUXQK-UHFFFAOYSA-N

Compound name

1,1-dimethoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 257
Patents: 120.07864 Da
Monoisotopic Mass: -0.2
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]+	121.085916	124.4
[M+Na]+	143.067858	131.2
[M-H]-	119.071364	123.6
[M+NH4]+	138.112463	146.3
[M+K]+	159.041798	132.6
[M+H-H2O]+	103.075900	120.2
[M+HCOO]-	165.076841	145.8
[M+CH3COO]-	179.092491	169.1
[M+Na-2H]-	141.053306	129.0
[M]+	120.07809142	126.5
[M]-	120.07918858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe