CID 3068926

84006-17-7

Structural Information

Molecular Formula
C14H26O4
SMILES
CCC(C)C(=O)OC(C)C(C)OC(=O)C(C)CC
InChI
InChI=1S/C14H26O4/c1-7-9(3)13(15)17-11(5)12(6)18-14(16)10(4)8-2/h9-12H,7-8H2,1-6H3
InChIKey
NHRDBXWGFXVLSJ-UHFFFAOYSA-N
Compound name
3-(2-methylbutanoyloxy)butan-2-yl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.1831 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.19038 164.5
[M+Na]+ 281.17232 167.9
[M-H]- 257.17582 163.9
[M+NH4]+ 276.21692 181.2
[M+K]+ 297.14626 169.3
[M+H-H2O]+ 241.18036 159.0
[M+HCOO]- 303.18130 181.2
[M+CH3COO]- 317.19695 201.3
[M+Na-2H]- 279.15777 160.2
[M]+ 258.18255 169.3
[M]- 258.18365 169.3
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