CID 12448383

3-(pyridin-3-yl)-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1C(=NNC1=O)C2=CN=CC=C2
InChI
InChI=1S/C8H7N3O/c12-8-4-7(10-11-8)6-2-1-3-9-5-6/h1-3,5H,4H2,(H,11,12)
InChIKey
NVYHUEPVECYGAH-UHFFFAOYSA-N
Compound name
3-pyridin-3-yl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

161.05891 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 131.7
[M+Na]+ 184.04813 140.6
[M-H]- 160.05163 133.3
[M+NH4]+ 179.09273 149.2
[M+K]+ 200.02207 137.2
[M+H-H2O]+ 144.05617 123.3
[M+HCOO]- 206.05711 152.3
[M+CH3COO]- 220.07276 144.6
[M+Na-2H]- 182.03358 138.0
[M]+ 161.05836 128.8
[M]- 161.05946 128.8
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

patents stripe