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]+ 201.148526 146.6
[M+Na]+ 223.130468 150.0
[M-H]- 199.133974 148.4
[M+NH4]+ 218.175073 163.6
[M+K]+ 239.104408 150.6
[M+H-H2O]+ 183.138510 141.6
[M+HCOO]- 245.139451 161.1
[M+CH3COO]- 259.155101 182.5
[M+Na-2H]- 221.115916 149.8
[M]+ 200.14070142 143.6
[M]- 200.14179858 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