CID 21115371

3-methylbutyl pentadecanoate

Structural Information

Molecular Formula
C20H40O2
SMILES
CCCCCCCCCCCCCCC(=O)OCCC(C)C
InChI
InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21)22-18-17-19(2)3/h19H,4-18H2,1-3H3
InChIKey
OTEMMEILUZWZME-UHFFFAOYSA-N
Compound name
3-methylbutyl pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

312.30283 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 188.9
[M+Na]+ 335.29205 190.3
[M-H]- 311.29555 186.8
[M+NH4]+ 330.33665 203.8
[M+K]+ 351.26599 187.6
[M+H-H2O]+ 295.30009 181.9
[M+HCOO]- 357.30103 206.8
[M+CH3COO]- 371.31668 213.2
[M+Na-2H]- 333.27750 185.9
[M]+ 312.30228 196.4
[M]- 312.30338 196.4
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