CID 12508473

3-(hydroxymethyl)-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C4H6N2O2
SMILES
C1=C(NNC1=O)CO
InChI
InChI=1S/C4H6N2O2/c7-2-3-1-4(8)6-5-3/h1,7H,2H2,(H2,5,6,8)
InChIKey
UAVGIEIWZYNZML-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

114.04293 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.050206 119.4
[M+Na]+ 137.032148 128.7
[M-H]- 113.035654 116.9
[M+NH4]+ 132.076753 139.2
[M+K]+ 153.006088 125.8
[M+H-H2O]+ 97.040190 113.7
[M+HCOO]- 159.041131 139.8
[M+CH3COO]- 173.056781 158.3
[M+Na-2H]- 135.017596 125.5
[M]+ 114.04238142 116.1
[M]- 114.04347858 116.1
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