CID 10413

4-hydroxybutanoic acid

Structural Information

Molecular Formula
C4H8O3
SMILES
C(CC(=O)O)CO
InChI
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
InChIKey
SJZRECIVHVDYJC-UHFFFAOYSA-N
Compound name
4-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

3240
References

84007
Patents

104.04734 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.054616 118.9
[M+Na]+ 127.036558 126.1
[M-H]- 103.040064 116.7
[M+NH4]+ 122.081163 140.6
[M+K]+ 143.010498 125.8
[M+H-H2O]+ 87.044600 115.1
[M+HCOO]- 149.045541 140.3
[M+CH3COO]- 163.061191 161.6
[M+Na-2H]- 125.022006 124.7
[M]+ 104.04679142 118.6
[M]- 104.04788858 118.6
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