CID 2806054

Maybridge1_003281

Structural Information

Molecular Formula
C12H14N2O4
SMILES
COC1=C(C=C(C(=C1)CO)C2=CNNC2=O)OC
InChI
InChI=1S/C12H14N2O4/c1-17-10-3-7(6-15)8(4-11(10)18-2)9-5-13-14-12(9)16/h3-5,15H,6H2,1-2H3,(H2,13,14,16)
InChIKey
GUFIGQGNAHCHEY-UHFFFAOYSA-N
Compound name
4-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

250.09535 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.102626 153.6
[M+Na]+ 273.084568 163.2
[M-H]- 249.088074 154.8
[M+NH4]+ 268.129173 168.3
[M+K]+ 289.058508 158.7
[M+H-H2O]+ 233.092610 146.3
[M+HCOO]- 295.093551 173.2
[M+CH3COO]- 309.109201 186.2
[M+Na-2H]- 271.070016 156.0
[M]+ 250.09480142 154.8
[M]- 250.09589858 154.8
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

No patent data available for this compound.