CID 3016335

Undecyl octanoate

Structural Information

Molecular Formula
C19H38O2
SMILES
CCCCCCCCCCCOC(=O)CCCCCCC
InChI
InChI=1S/C19H38O2/c1-3-5-7-9-10-11-12-14-16-18-21-19(20)17-15-13-8-6-4-2/h3-18H2,1-2H3
InChIKey
MRXRZUAPYOLFFW-UHFFFAOYSA-N
Compound name
undecyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

292
Patents

298.28717 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.294446 183.7
[M+Na]+ 321.276388 185.7
[M-H]- 297.279894 181.6
[M+NH4]+ 316.320993 199.2
[M+K]+ 337.250328 182.8
[M+H-H2O]+ 281.284430 176.8
[M+HCOO]- 343.285371 202.9
[M+CH3COO]- 357.301021 209.5
[M+Na-2H]- 319.261836 182.5
[M]+ 298.28662142 191.4
[M]- 298.28771858 191.4
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

patents stripe