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]+ 259.190376 164.5
[M+Na]+ 281.172318 167.9
[M-H]- 257.175824 163.9
[M+NH4]+ 276.216923 181.2
[M+K]+ 297.146258 169.3
[M+H-H2O]+ 241.180360 159.0
[M+HCOO]- 303.181301 181.2
[M+CH3COO]- 317.196951 201.3
[M+Na-2H]- 279.157766 160.2
[M]+ 258.18255142 169.3
[M]- 258.18364858 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