CID 13879131

Schembl4583153

Structural Information

Molecular Formula
C9H18O3
SMILES
CC(CC(=O)OO)CC(C)(C)C
InChI
InChI=1S/C9H18O3/c1-7(5-8(10)12-11)6-9(2,3)4/h7,11H,5-6H2,1-4H3
InChIKey
CUIHAEVKPQKKHE-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexaneperoxoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

158
Patents

174.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 140.8
[M+Na]+ 197.11482 146.8
[M-H]- 173.11832 139.7
[M+NH4]+ 192.15942 160.7
[M+K]+ 213.08876 147.1
[M+H-H2O]+ 157.12286 136.8
[M+HCOO]- 219.12380 159.6
[M+CH3COO]- 233.13945 179.2
[M+Na-2H]- 195.10027 144.1
[M]+ 174.12505 143.1
[M]- 174.12615 143.1
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.