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

164
Patents

148.03717 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.04445 127.4
[M+Na]+ 171.02639 134.2
[M-H]- 147.02989 125.1
[M+NH4]+ 166.07099 147.1
[M+K]+ 187.00033 134.5
[M+H-H2O]+ 131.03443 123.0
[M+HCOO]- 193.03537 148.1
[M+CH3COO]- 207.05102 168.2
[M+Na-2H]- 169.01184 131.6
[M]+ 148.03662 129.0
[M]- 148.03772 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

patents stripe