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

510
Patents

286.21442 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 171.1
[M+Na]+ 309.203638 175.4
[M-H]- 285.207144 170.8
[M+NH4]+ 304.248243 187.4
[M+K]+ 325.177578 175.8
[M+H-H2O]+ 269.211680 166.5
[M+HCOO]- 331.212621 187.2
[M+CH3COO]- 345.228271 203.9
[M+Na-2H]- 307.189086 171.6
[M]+ 286.21387142 177.6
[M]- 286.21496858 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