CID 3019031

3-methylbutyl hexadecanoate

Structural Information

Molecular Formula
C21H42O2
SMILES
CCCCCCCCCCCCCCCC(=O)OCCC(C)C
InChI
InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h20H,4-19H2,1-3H3
InChIKey
NXBIDOXPIIWDMX-UHFFFAOYSA-N
Compound name
3-methylbutyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

137
Patents

326.31848 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 193.4
[M+Na]+ 349.30770 194.4
[M-H]- 325.31120 191.1
[M+NH4]+ 344.35230 207.8
[M+K]+ 365.28164 191.5
[M+H-H2O]+ 309.31574 186.2
[M+HCOO]- 371.31668 211.0
[M+CH3COO]- 385.33233 216.1
[M+Na-2H]- 347.29315 189.9
[M]+ 326.31793 201.3
[M]- 326.31903 201.3
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