CID 64099713

2-[2-(propan-2-yl)oxan-4-yl]acetic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(C)C1CC(CCO1)CC(=O)O

InChI

InChI=1S/C10H18O3/c1-7(2)9-5-8(3-4-13-9)6-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)

InChIKey

CAQOXHNBVLCOGG-UHFFFAOYSA-N

Compound name

2-(2-propan-2-yloxan-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.1256 Da
Monoisotopic Mass: 1.7
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]+	187.132876	142.9
[M+Na]+	209.114818	147.1
[M-H]-	185.118324	145.0
[M+NH4]+	204.159423	160.5
[M+K]+	225.088758	147.5
[M+H-H2O]+	169.122860	137.5
[M+HCOO]-	231.123801	159.2
[M+CH3COO]-	245.139451	180.9
[M+Na-2H]-	207.100266	145.0
[M]+	186.12505142	140.4
[M]-	186.12614858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.