CID 10130037

4-carboxyperoxybutyric acid

Structural Information

Molecular Formula
C5H8O5
SMILES
C(CC(=O)O)CC(=O)OO
InChI
InChI=1S/C5H8O5/c6-4(7)2-1-3-5(8)10-9/h9H,1-3H2,(H,6,7)
InChIKey
VQAMBJLPYQLDLP-UHFFFAOYSA-N
Compound name
5-hydroperoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

148.03717 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.044446 127.4
[M+Na]+ 171.026388 134.2
[M-H]- 147.029894 125.1
[M+NH4]+ 166.070993 147.1
[M+K]+ 187.000328 134.5
[M+H-H2O]+ 131.034430 123.0
[M+HCOO]- 193.035371 148.1
[M+CH3COO]- 207.051021 168.2
[M+Na-2H]- 169.011836 131.6
[M]+ 148.03662142 129.0
[M]- 148.03771858 129.0
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

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