CID 530406

2-methylbutyl octanoate

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCCCCC(=O)OCC(C)CC
InChI
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3
InChIKey
XZLBJDGPIWDVIJ-UHFFFAOYSA-N
Compound name
2-methylbutyl octanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

198
Patents

214.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.200556 156.8
[M+Na]+ 237.182498 161.1
[M-H]- 213.186004 156.0
[M+NH4]+ 232.227103 175.7
[M+K]+ 253.156438 160.3
[M+H-H2O]+ 197.190540 151.1
[M+HCOO]- 259.191481 177.0
[M+CH3COO]- 273.207131 192.4
[M+Na-2H]- 235.167946 157.6
[M]+ 214.19273142 161.6
[M]- 214.19382858 161.6
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