CID 22212809

(s)-2-methylbutyl heptanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCCC(=O)OC[C@@H](C)CC
InChI
InChI=1S/C12H24O2/c1-4-6-7-8-9-12(13)14-10-11(3)5-2/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKey
NEYFHTHRJVQMPA-NSHDSACASA-N
Compound name
[(2S)-2-methylbutyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.17763 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 150.5
[M+Na]+ 223.16685 159.4
[M+NH4]+ 218.21145 157.3
[M+K]+ 239.14079 153.6
[M-H]- 199.17035 149.3
[M+Na-2H]- 221.15230 152.4
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.