CID 108262

54839-25-7

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CC(C)OCC(C)OC(=O)C

InChI

InChI=1S/C8H16O3/c1-6(2)10-5-7(3)11-8(4)9/h6-7H,5H2,1-4H3

InChIKey

JQTIDYJFCNWJFO-UHFFFAOYSA-N

Compound name

1-propan-2-yloxypropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 587
Patents: 160.10994 Da
Monoisotopic Mass: 1.2
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]+	161.117216	136.2
[M+Na]+	183.099158	142.3
[M-H]-	159.102664	136.4
[M+NH4]+	178.143763	157.1
[M+K]+	199.073098	143.8
[M+H-H2O]+	143.107200	131.4
[M+HCOO]-	205.108141	157.3
[M+CH3COO]-	219.123791	180.2
[M+Na-2H]-	181.084606	138.5
[M]+	160.10939142	139.9
[M]-	160.11048858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe