CID 101063

1-hydroperoxy-4-methylpentan-2-one

Structural Information

Molecular Formula
C6H12O3
SMILES
CC(C)CC(=O)COO
InChI
InChI=1S/C6H12O3/c1-5(2)3-6(7)4-9-8/h5,8H,3-4H2,1-2H3
InChIKey
WIJQJQZZCNTOCF-UHFFFAOYSA-N
Compound name
1-hydroperoxy-4-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.07864 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 127.5
[M+Na]+ 155.067858 134.2
[M-H]- 131.071364 126.5
[M+NH4]+ 150.112463 148.8
[M+K]+ 171.041798 134.7
[M+H-H2O]+ 115.075900 123.2
[M+HCOO]- 177.076841 148.8
[M+CH3COO]- 191.092491 171.2
[M+Na-2H]- 153.053306 131.6
[M]+ 132.07809142 129.3
[M]- 132.07918858 129.3
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.