CID 90100

Valeric acid, 4,4-bis(tert-butyldioxy)butyl ester

Structural Information

Molecular Formula
C17H34O6
SMILES
CCCCC(=O)OCCCC(OOC(C)(C)C)OOC(C)(C)C
InChI
InChI=1S/C17H34O6/c1-8-9-11-14(18)19-13-10-12-15(20-22-16(2,3)4)21-23-17(5,6)7/h15H,8-13H2,1-7H3
InChIKey
UVWVIEBLYRKAFQ-UHFFFAOYSA-N
Compound name
4,4-bis(tert-butylperoxy)butyl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

635
Patents

334.23553 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.242806 183.9
[M+Na]+ 357.224748 187.2
[M-H]- 333.228254 183.0
[M+NH4]+ 352.269353 192.5
[M+K]+ 373.198688 188.7
[M+H-H2O]+ 317.232790 178.3
[M+HCOO]- 379.233731 200.6
[M+CH3COO]- 393.249381 211.5
[M+Na-2H]- 355.210196 185.3
[M]+ 334.23498142 195.0
[M]- 334.23607858 195.0
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