CID 15631255

114359-46-5

Structural Information

Molecular Formula
C11H20O4
SMILES
CC(C)(C)OC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C11H20O4/c1-10(2,3)15-9(14)7-11(4,5)6-8(12)13/h6-7H2,1-5H3,(H,12,13)
InChIKey
VZGKSQFJNXGNHH-UHFFFAOYSA-N
Compound name
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

216.13615 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.143426 149.3
[M+Na]+ 239.125368 155.2
[M-H]- 215.128874 148.2
[M+NH4]+ 234.169973 167.5
[M+K]+ 255.099308 155.4
[M+H-H2O]+ 199.133410 145.6
[M+HCOO]- 261.134351 166.4
[M+CH3COO]- 275.150001 186.8
[M+Na-2H]- 237.110816 152.9
[M]+ 216.13560142 152.7
[M]- 216.13669858 152.7
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