CID 112255

2-methylbutyl nonanoate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCCCCCC(=O)OCC(C)CC
InChI
InChI=1S/C14H28O2/c1-4-6-7-8-9-10-11-14(15)16-12-13(3)5-2/h13H,4-12H2,1-3H3
InChIKey
VJMUYXUHYWZMAT-UHFFFAOYSA-N
Compound name
2-methylbutyl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.20892 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.21620 161.4
[M+Na]+ 251.19814 165.3
[M-H]- 227.20164 160.5
[M+NH4]+ 246.24274 179.7
[M+K]+ 267.17208 164.2
[M+H-H2O]+ 211.20618 155.6
[M+HCOO]- 273.20712 181.3
[M+CH3COO]- 287.22277 195.4
[M+Na-2H]- 249.18359 161.7
[M]+ 228.20837 166.6
[M]- 228.20947 166.6
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.