CID 74304

1680-36-0

Structural Information

Molecular Formula
C18H34O3
SMILES
CCCCCCCCC(=O)OC(=O)CCCCCCCC
InChI
InChI=1S/C18H34O3/c1-3-5-7-9-11-13-15-17(19)21-18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey
PBBAFLCORNAZCD-UHFFFAOYSA-N
Compound name
nonanoyl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

866
Patents

298.2508 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.25808 181.1
[M+Na]+ 321.24002 183.7
[M-H]- 297.24352 179.4
[M+NH4]+ 316.28462 196.5
[M+K]+ 337.21396 181.4
[M+H-H2O]+ 281.24806 174.4
[M+HCOO]- 343.24900 200.2
[M+CH3COO]- 357.26465 207.6
[M+Na-2H]- 319.22547 179.3
[M]+ 298.25025 188.5
[M]- 298.25135 188.5
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