CID 66958

109-37-5

Structural Information

Molecular Formula
C18H36O3
SMILES
CCCCCCCCCCCC(=O)OCCOCCCC
InChI
InChI=1S/C18H36O3/c1-3-5-7-8-9-10-11-12-13-14-18(19)21-17-16-20-15-6-4-2/h3-17H2,1-2H3
InChIKey
QJENVPXXRBETHA-UHFFFAOYSA-N
Compound name
2-butoxyethyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

300.26645 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.27373 182.0
[M+Na]+ 323.25567 184.3
[M-H]- 299.25917 180.1
[M+NH4]+ 318.30027 197.4
[M+K]+ 339.22961 182.3
[M+H-H2O]+ 283.26371 175.0
[M+HCOO]- 345.26465 201.8
[M+CH3COO]- 359.28030 208.4
[M+Na-2H]- 321.24112 181.4
[M]+ 300.26590 190.8
[M]- 300.26700 190.8
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