CID 2809035

Ns00016017

Structural Information

Molecular Formula

C₁₆H₁₅N₅O₂

SMILES

CN1C(=C(C=N1)C(=O)ON=C(C2=CC=CC=C2)N)N3C=CC=C3

InChI

InChI=1S/C16H15N5O2/c1-20-15(21-9-5-6-10-21)13(11-18-20)16(22)23-19-14(17)12-7-3-2-4-8-12/h2-11H,1H3,(H2,17,19)

InChIKey

QQIDCEAPUCLHDJ-UHFFFAOYSA-N

Compound name

[[amino(phenyl)methylidene]amino] 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 309.1226 Da
Monoisotopic Mass: 1.9
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]+	310.129876	168.7
[M+Na]+	332.111818	176.6
[M-H]-	308.115324	177.1
[M+NH4]+	327.156423	182.3
[M+K]+	348.085758	173.2
[M+H-H2O]+	292.119860	158.2
[M+HCOO]-	354.120801	194.6
[M+CH3COO]-	368.136451	208.7
[M+Na-2H]-	330.097266	170.9
[M]+	309.12205142	170.9
[M]-	309.12314858	170.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.