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

2
Annotation Hits: 0
References: 703
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]+	161.11722	136.2
[M+Na]+	183.09916	142.3
[M-H]-	159.10266	136.4
[M+NH4]+	178.14376	157.1
[M+K]+	199.07310	143.8
[M+H-H2O]+	143.10720	131.4
[M+HCOO]-	205.10814	157.3
[M+CH3COO]-	219.12379	180.2
[M+Na-2H]-	181.08461	138.5
[M]+	160.10939	139.9
[M]-	160.11049	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe