CID 12448383

69678-02-0

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

15
Patents

161.05891 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.066186 131.7
[M+Na]+ 184.048128 140.6
[M-H]- 160.051634 133.3
[M+NH4]+ 179.092733 149.2
[M+K]+ 200.022068 137.2
[M+H-H2O]+ 144.056170 123.3
[M+HCOO]- 206.057111 152.3
[M+CH3COO]- 220.072761 144.6
[M+Na-2H]- 182.033576 138.0
[M]+ 161.05836142 128.8
[M]- 161.05945858 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