CID 208852

Domipizone

Structural Information

Molecular Formula
C13H16N2O4
SMILES
COC1=C(C=C(C=C1)C2=NNC(=O)CC2CO)OC
InChI
InChI=1S/C13H16N2O4/c1-18-10-4-3-8(5-11(10)19-2)13-9(7-16)6-12(17)14-15-13/h3-5,9,16H,6-7H2,1-2H3,(H,14,17)
InChIKey
ZJWVOYSMOZCLEV-UHFFFAOYSA-N
Compound name
3-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

264.111 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 159.6
[M+Na]+ 287.10022 167.3
[M-H]- 263.10372 161.2
[M+NH4]+ 282.14482 172.3
[M+K]+ 303.07416 163.7
[M+H-H2O]+ 247.10826 151.2
[M+HCOO]- 309.10920 176.7
[M+CH3COO]- 323.12485 192.4
[M+Na-2H]- 285.08567 162.5
[M]+ 264.11045 159.4
[M]- 264.11155 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.