CID 81003885

3-methyl-3-(oxan-4-yl)butanoic acid

Structural Information

Molecular Formula
C10H18O3
SMILES
CC(C)(CC(=O)O)C1CCOCC1
InChI
InChI=1S/C10H18O3/c1-10(2,7-9(11)12)8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12)
InChIKey
RLMCLQQMCDWSJS-UHFFFAOYSA-N
Compound name
3-methyl-3-(oxan-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.13288 142.1
[M+Na]+ 209.11482 146.0
[M-H]- 185.11832 144.0
[M+NH4]+ 204.15942 159.6
[M+K]+ 225.08876 146.4
[M+H-H2O]+ 169.12286 137.1
[M+HCOO]- 231.12380 157.9
[M+CH3COO]- 245.13945 179.2
[M+Na-2H]- 207.10027 147.0
[M]+ 186.12505 139.4
[M]- 186.12615 139.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.