CID 112408

Hexanedioic acid, ester with 2,2-dimethyl-1,3-propanediol

Structural Information

Molecular Formula
C11H20O5
SMILES
CC(C)(CO)COC(=O)CCCCC(=O)O
InChI
InChI=1S/C11H20O5/c1-11(2,7-12)8-16-10(15)6-4-3-5-9(13)14/h12H,3-8H2,1-2H3,(H,13,14)
InChIKey
UEGQJTSGVSBXCN-UHFFFAOYSA-N
Compound name
6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

325
Patents

232.13107 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.13835 154.4
[M+Na]+ 255.12029 159.2
[M-H]- 231.12379 151.4
[M+NH4]+ 250.16489 170.9
[M+K]+ 271.09423 158.5
[M+H-H2O]+ 215.12833 149.7
[M+HCOO]- 277.12927 171.7
[M+CH3COO]- 291.14492 186.6
[M+Na-2H]- 253.10574 156.4
[M]+ 232.13052 157.8
[M]- 232.13162 157.8
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