CID 18016

Dibutyl azelate

Structural Information

Molecular Formula
C17H32O4
SMILES
CCCCOC(=O)CCCCCCCC(=O)OCCCC
InChI
InChI=1S/C17H32O4/c1-3-5-14-20-16(18)12-10-8-7-9-11-13-17(19)21-15-6-4-2/h3-15H2,1-2H3
InChIKey
RISLXYINQFKFRL-UHFFFAOYSA-N
Compound name
dibutyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1756
Patents

300.23007 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.23735 179.2
[M+Na]+ 323.21929 182.1
[M-H]- 299.22279 177.7
[M+NH4]+ 318.26389 194.5
[M+K]+ 339.19323 180.7
[M+H-H2O]+ 283.22733 172.5
[M+HCOO]- 345.22827 198.8
[M+CH3COO]- 359.24392 206.6
[M+Na-2H]- 321.20474 178.0
[M]+ 300.22952 187.7
[M]- 300.23062 187.7
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

No patent data available for this compound.