CID 3015296

Butyl nonadecan-1-oate

Structural Information

Molecular Formula
C23H46O2
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChI
InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-6-4-2/h3-22H2,1-2H3
InChIKey
ITNVNJXRNZATAY-UHFFFAOYSA-N
Compound name
butyl nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

354.3498 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.357076 201.5
[M+Na]+ 377.339018 201.8
[M-H]- 353.342524 198.7
[M+NH4]+ 372.383623 214.7
[M+K]+ 393.312958 197.9
[M+H-H2O]+ 337.347060 193.8
[M+HCOO]- 399.348001 219.4
[M+CH3COO]- 413.363651 221.3
[M+Na-2H]- 375.324466 198.2
[M]+ 354.34925142 210.8
[M]- 354.35034858 210.8
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