CID 154699540

Ns00117302

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

CNC1=CN(N(C1=O)C2=CC=CC=C2)C

InChI

InChI=1S/C11H13N3O/c1-12-10-8-13(2)14(11(10)15)9-6-4-3-5-7-9/h3-8,12H,1-2H3

InChIKey

DAQMTRAJUJQXCT-UHFFFAOYSA-N

Compound name

1-methyl-4-(methylamino)-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.10587 Da
Monoisotopic Mass: 1.8
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]+	204.11315	142.6
[M+Na]+	226.09509	152.7
[M-H]-	202.09859	147.8
[M+NH4]+	221.13969	161.1
[M+K]+	242.06903	149.2
[M+H-H2O]+	186.10313	134.6
[M+HCOO]-	248.10407	167.7
[M+CH3COO]-	262.11972	187.8
[M+Na-2H]-	224.08054	148.1
[M]+	203.10532	143.7
[M]-	203.10642	143.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.