CID 3015831

Butyl pentadecanoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

298.28717 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.29445 183.7
[M+Na]+ 321.27639 185.7
[M-H]- 297.27989 181.6
[M+NH4]+ 316.32099 199.2
[M+K]+ 337.25033 182.8
[M+H-H2O]+ 281.28443 176.8
[M+HCOO]- 343.28537 202.9
[M+CH3COO]- 357.30102 209.5
[M+Na-2H]- 319.26184 182.5
[M]+ 298.28662 191.4
[M]- 298.28772 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

literature stripe

Patent stripe

patents stripe