CID 11278886

Neosolue-depd

Structural Information

Molecular Formula
C19H36O4
SMILES
CCC(CC(CC)COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
InChI
InChI=1S/C19H36O4/c1-9-14(12-22-16(20)18(3,4)5)11-15(10-2)13-23-17(21)19(6,7)8/h14-15H,9-13H2,1-8H3
InChIKey
NEOSCXSMCDEQPS-UHFFFAOYSA-N
Compound name
[4-(2,2-dimethylpropanoyloxymethyl)-2-ethylhexyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

391
Patents

328.26135 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.268626 183.8
[M+Na]+ 351.250568 186.6
[M-H]- 327.254074 183.0
[M+NH4]+ 346.295173 194.4
[M+K]+ 367.224508 186.9
[M+H-H2O]+ 311.258610 178.9
[M+HCOO]- 373.259551 195.9
[M+CH3COO]- 387.275201 213.6
[M+Na-2H]- 349.236016 181.7
[M]+ 328.26080142 190.8
[M]- 328.26189858 190.8
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