CID 22212809

Heptanoic acid, 2-methylbutyl ester, (s)-

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 152.1
[M+Na]+ 223.16685 156.8
[M-H]- 199.17035 151.5
[M+NH4]+ 218.21145 171.6
[M+K]+ 239.14079 156.3
[M+H-H2O]+ 183.17489 146.7
[M+HCOO]- 245.17583 172.7
[M+CH3COO]- 259.19148 189.4
[M+Na-2H]- 221.15230 153.5
[M]+ 200.17708 156.5
[M]- 200.17818 156.5
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.