CID 459567

126583-28-6

Structural Information

Molecular Formula
C8H8N4O
SMILES
C1=CC=NC(=C1)N2C(=CC(=O)N2)N
InChI
InChI=1S/C8H8N4O/c9-6-5-8(13)11-12(6)7-3-1-2-4-10-7/h1-5H,9H2,(H,11,13)
InChIKey
RKYMKZBWOFGDLO-UHFFFAOYSA-N
Compound name
3-amino-2-pyridin-2-yl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

176.06981 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07709 134.6
[M+Na]+ 199.05903 144.6
[M-H]- 175.06253 136.6
[M+NH4]+ 194.10363 151.4
[M+K]+ 215.03297 140.4
[M+H-H2O]+ 159.06707 126.3
[M+HCOO]- 221.06801 157.1
[M+CH3COO]- 235.08366 147.6
[M+Na-2H]- 197.04448 140.8
[M]+ 176.06926 131.9
[M]- 176.07036 131.9
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