CID 78834

5157-08-4

Structural Information

Molecular Formula
C5H8N2O
SMILES
CC1=NNC(=O)CC1
InChI
InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)
InChIKey
VOTFXESXPPEARL-UHFFFAOYSA-N
Compound name
3-methyl-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

231
Patents

112.06366 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.07094 121.2
[M+Na]+ 135.05288 129.1
[M-H]- 111.05638 120.6
[M+NH4]+ 130.09748 140.6
[M+K]+ 151.02682 127.5
[M+H-H2O]+ 95.060920 114.9
[M+HCOO]- 157.06186 140.4
[M+CH3COO]- 171.07751 164.9
[M+Na-2H]- 133.03833 128.3
[M]+ 112.06311 117.0
[M]- 112.06421 117.0
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