CID 112982

63021-23-8

Structural Information

Molecular Formula
C21H40O6
SMILES
CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC
InChI
InChI=1S/C21H40O6/c1-3-5-14-24-16-18-26-20(22)12-10-8-7-9-11-13-21(23)27-19-17-25-15-6-4-2/h3-19H2,1-2H3
InChIKey
LOOYQSKMLPFZQX-UHFFFAOYSA-N
Compound name
bis(2-butoxyethyl) nonanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

388.2825 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.28978 201.8
[M+Na]+ 411.27172 202.7
[M-H]- 387.27522 199.2
[M+NH4]+ 406.31632 210.2
[M+K]+ 427.24566 201.4
[M+H-H2O]+ 371.27976 193.7
[M+HCOO]- 433.28070 218.2
[M+CH3COO]- 447.29635 222.1
[M+Na-2H]- 409.25717 198.8
[M]+ 388.28195 214.6
[M]- 388.28305 214.6
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.