CID 667652

29211-49-2

Structural Information

Molecular Formula
C9H9N3O
SMILES
CC1=NN(C(=O)C1)C2=CC=CC=N2
InChI
InChI=1S/C9H9N3O/c1-7-6-9(13)12(11-7)8-4-2-3-5-10-8/h2-5H,6H2,1H3
InChIKey
YRMYSKQWKJIJMR-UHFFFAOYSA-N
Compound name
5-methyl-2-pyridin-2-yl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

175.07455 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 135.5
[M+Na]+ 198.06377 145.4
[M-H]- 174.06727 138.7
[M+NH4]+ 193.10837 153.5
[M+K]+ 214.03771 142.6
[M+H-H2O]+ 158.07181 127.0
[M+HCOO]- 220.07275 157.4
[M+CH3COO]- 234.08840 149.1
[M+Na-2H]- 196.04922 141.1
[M]+ 175.07400 135.2
[M]- 175.07510 135.2
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