CID 135418986

Maybridge3_005860

Structural Information

Molecular Formula

C₁₇H₁₁N₃O₂

SMILES

C1=CC=C2C(=C1)C(=C(C2=O)C(=NCC3=CN=CC=C3)C#N)O

InChI

InChI=1S/C17H11N3O2/c18-8-14(20-10-11-4-3-7-19-9-11)15-16(21)12-5-1-2-6-13(12)17(15)22/h1-7,9,21H,10H2

InChIKey

NUGMNJDYRCBNQP-UHFFFAOYSA-N

Compound name

1-hydroxy-3-oxo-N-(pyridin-3-ylmethyl)indene-2-carboximidoyl cyanide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 289.0851 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]+	290.092376	172.1
[M+Na]+	312.074318	182.9
[M-H]-	288.077824	176.8
[M+NH4]+	307.118923	186.6
[M+K]+	328.048258	175.3
[M+H-H2O]+	272.082360	157.0
[M+HCOO]-	334.083301	191.3
[M+CH3COO]-	348.098951	182.0
[M+Na-2H]-	310.059766	174.9
[M]+	289.08455142	167.7
[M]-	289.08564858	167.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.