CID 11358137

Neosolue mp

Structural Information

Molecular Formula
C16H30O4
SMILES
CC(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C
InChI
InChI=1S/C16H30O4/c1-12(8-10-19-13(17)15(2,3)4)9-11-20-14(18)16(5,6)7/h12H,8-11H2,1-7H3
InChIKey
ABKPAQVSXGDAOP-UHFFFAOYSA-N
Compound name
[5-(2,2-dimethylpropanoyloxy)-3-methylpentyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

606
Patents

286.21442 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 171.1
[M+Na]+ 309.20364 175.4
[M-H]- 285.20714 170.8
[M+NH4]+ 304.24824 187.4
[M+K]+ 325.17758 175.8
[M+H-H2O]+ 269.21168 166.5
[M+HCOO]- 331.21262 187.2
[M+CH3COO]- 345.22827 203.9
[M+Na-2H]- 307.18909 171.6
[M]+ 286.21387 177.6
[M]- 286.21497 177.6
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