CID 3068927

2,3-butanediol bis(2-methylpentanoate)

Structural Information

Molecular Formula
C16H30O4
SMILES
CCCC(C)C(=O)OC(C)C(C)OC(=O)C(C)CCC
InChI
InChI=1S/C16H30O4/c1-7-9-11(3)15(17)19-13(5)14(6)20-16(18)12(4)10-8-2/h11-14H,7-10H2,1-6H3
InChIKey
PLMATXBAAUZEKQ-UHFFFAOYSA-N
Compound name
3-(2-methylpentanoyloxy)butan-2-yl 2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 174.0
[M+Na]+ 309.20364 176.6
[M-H]- 285.20714 173.1
[M+NH4]+ 304.24824 189.6
[M+K]+ 325.17758 177.5
[M+H-H2O]+ 269.21168 168.2
[M+HCOO]- 331.21262 190.1
[M+CH3COO]- 345.22827 207.2
[M+Na-2H]- 307.18909 168.6
[M]+ 286.21387 179.6
[M]- 286.21497 179.6
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

No patent data available for this compound.