CID 88168807

4-methylpentyl 4-methylpentanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)CCCOC(=O)CCC(C)C
InChI
InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3
InChIKey
BQOKYGYERMXUDU-UHFFFAOYSA-N
Compound name
4-methylpentyl 4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

60
Patents

200.17763 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 150.7
[M+Na]+ 223.16685 159.1
[M+NH4]+ 218.21145 157.3
[M+K]+ 239.14079 154.2
[M-H]- 199.17035 149.2
[M+Na-2H]- 221.15230 152.1
[M]+ 200.17708 151.2
[M]- 200.17818 151.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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