CID 18870913

Kinome_3333

Structural Information

Molecular Formula

C₁₁H₁₁N₃O

SMILES

CNC(=O)C1=CC(=NN1)C2=CC=CC=C2

InChI

InChI=1S/C11H11N3O/c1-12-11(15)10-7-9(13-14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,15)(H,13,14)

InChIKey

JNPCKQOIIRKYRO-UHFFFAOYSA-N

Compound name

N-methyl-3-phenyl-1H-pyrazole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 201.09021 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	202.097486	143.2
[M+Na]+	224.079428	150.7
[M-H]-	200.082934	146.3
[M+NH4]+	219.124033	160.2
[M+K]+	240.053368	146.9
[M+H-H2O]+	184.087470	135.0
[M+HCOO]-	246.088411	165.8
[M+CH3COO]-	260.104061	183.1
[M+Na-2H]-	222.064876	148.4
[M]+	201.08966142	140.9
[M]-	201.09075858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe