CID 181976

3-hydroxyglutaric acid

Structural Information

Molecular Formula
C5H8O5
SMILES
C(C(CC(=O)O)O)C(=O)O
InChI
InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
InChIKey
ZQHYXNSQOIDNTL-UHFFFAOYSA-N
Compound name
3-hydroxypentanedioic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

127
References

2955
Patents

148.03717 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.044446 128.3
[M+Na]+ 171.026388 134.3
[M-H]- 147.029894 124.5
[M+NH4]+ 166.070993 147.0
[M+K]+ 187.000328 134.2
[M+H-H2O]+ 131.034430 124.0
[M+HCOO]- 193.035371 146.4
[M+CH3COO]- 207.051021 167.4
[M+Na-2H]- 169.011836 130.5
[M]+ 148.03662142 127.3
[M]- 148.03771858 127.3
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