CID 109692

Decanedioic acid, 2-butoxyethyl ester

Structural Information

Molecular Formula
C16H30O5
SMILES
CCCCOCCOC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C16H30O5/c1-2-3-12-20-13-14-21-16(19)11-9-7-5-4-6-8-10-15(17)18/h2-14H2,1H3,(H,17,18)
InChIKey
ZGCXNQBDICMZNA-UHFFFAOYSA-N
Compound name
10-(2-butoxyethoxy)-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

302.20932 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.216596 177.3
[M+Na]+ 325.198538 179.9
[M-H]- 301.202044 174.3
[M+NH4]+ 320.243143 191.5
[M+K]+ 341.172478 178.4
[M+H-H2O]+ 285.206580 170.6
[M+HCOO]- 347.207521 195.9
[M+CH3COO]- 361.223171 203.6
[M+Na-2H]- 323.183986 176.2
[M]+ 302.20877142 184.9
[M]- 302.20986858 184.9
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