CID 146155388

5-methyl-2-oxabicyclo[3.1.1]heptane-1-carboxylic acid

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC12CCOC(C1)(C2)C(=O)O

InChI

InChI=1S/C8H12O3/c1-7-2-3-11-8(4-7,5-7)6(9)10/h2-5H2,1H3,(H,9,10)

InChIKey

KBAYIYJGOXPSLN-UHFFFAOYSA-N

Compound name

5-methyl-2-oxabicyclo[3.1.1]heptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.07864 Da
Monoisotopic Mass: 0.8
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]+	157.085916	141.0
[M+Na]+	179.067858	146.3
[M-H]-	155.071364	139.9
[M+NH4]+	174.112463	161.2
[M+K]+	195.041798	149.1
[M+H-H2O]+	139.075900	133.7
[M+HCOO]-	201.076841	152.2
[M+CH3COO]-	215.092491	180.1
[M+Na-2H]-	177.053306	153.0
[M]+	156.07809142	152.4
[M]-	156.07918858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.