CID 459731

Mls000038963

Structural Information

Molecular Formula
C13H11N3O
SMILES
CC1=CC(=O)N(N1)C2=NC3=CC=CC=C3C=C2
InChI
InChI=1S/C13H11N3O/c1-9-8-13(17)16(15-9)12-7-6-10-4-2-3-5-11(10)14-12/h2-8,15H,1H3
InChIKey
JWOSTXNRDXXHPH-UHFFFAOYSA-N
Compound name
5-methyl-2-quinolin-2-yl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

31
Patents

225.09021 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09749 148.3
[M+Na]+ 248.07943 160.5
[M-H]- 224.08293 152.0
[M+NH4]+ 243.12403 165.0
[M+K]+ 264.05337 154.4
[M+H-H2O]+ 208.08747 139.8
[M+HCOO]- 270.08841 169.9
[M+CH3COO]- 284.10406 161.4
[M+Na-2H]- 246.06488 155.4
[M]+ 225.08966 149.6
[M]- 225.09076 149.6
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