CID 58530725

3,3-dimethyl-2-(oxan-4-yl)butanoic acid

Structural Information

Molecular Formula
C11H20O3
SMILES
CC(C)(C)C(C1CCOCC1)C(=O)O
InChI
InChI=1S/C11H20O3/c1-11(2,3)9(10(12)13)8-4-6-14-7-5-8/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKey
IUQTYOGJPUSYIC-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-(oxan-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

200.14125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.14853 146.6
[M+Na]+ 223.13047 150.0
[M-H]- 199.13397 148.4
[M+NH4]+ 218.17507 163.6
[M+K]+ 239.10441 150.6
[M+H-H2O]+ 183.13851 141.6
[M+HCOO]- 245.13945 161.1
[M+CH3COO]- 259.15510 182.5
[M+Na-2H]- 221.11592 149.8
[M]+ 200.14070 143.6
[M]- 200.14180 143.6
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

patents stripe