CID 530406

2-methylbutyl octanoate

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCCCCC(=O)OCC(C)CC
InChI
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3
InChIKey
XZLBJDGPIWDVIJ-UHFFFAOYSA-N
Compound name
2-methylbutyl octanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

170
Patents

214.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 154.9
[M+Na]+ 237.18250 163.6
[M+NH4]+ 232.22710 161.6
[M+K]+ 253.15644 157.5
[M-H]- 213.18600 153.6
[M+Na-2H]- 235.16795 156.5
[M]+ 214.19273 155.5
[M]- 214.19383 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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