CID 519893

Methyl 4-methylhexanoate

Structural Information

Molecular Formula
C8H16O2
SMILES
CCC(C)CCC(=O)OC
InChI
InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3
InChIKey
OTOLBWRSIUFKOJ-UHFFFAOYSA-N
Compound name
methyl 4-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

144.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 133.2
[M+Na]+ 167.10426 139.6
[M-H]- 143.10776 133.5
[M+NH4]+ 162.14886 155.0
[M+K]+ 183.07820 140.2
[M+H-H2O]+ 127.11230 128.6
[M+HCOO]- 189.11324 155.2
[M+CH3COO]- 203.12889 177.3
[M+Na-2H]- 165.08971 136.9
[M]+ 144.11449 136.2
[M]- 144.11559 136.2
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

patents stripe