CID 3068971

84138-23-8

Structural Information

Molecular Formula

C₂₀H₁₇N₅O₃

SMILES

C1=CC=C2C(=C1)N=C(N2CNC3=CC=CC=N3)COC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H17N5O3/c26-25(27)15-8-10-16(11-9-15)28-13-20-23-17-5-1-2-6-18(17)24(20)14-22-19-7-3-4-12-21-19/h1-12H,13-14H2,(H,21,22)

InChIKey

WJTMTZDEOKKQML-UHFFFAOYSA-N

Compound name

N-[[2-[(4-nitrophenoxy)methyl]benzimidazol-1-yl]methyl]pyridin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 375.13315 Da
Monoisotopic Mass: 3.7
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]+	376.140426	183.6
[M+Na]+	398.122368	189.8
[M-H]-	374.125874	190.9
[M+NH4]+	393.166973	192.1
[M+K]+	414.096308	179.8
[M+H-H2O]+	358.130410	175.9
[M+HCOO]-	420.131351	206.8
[M+CH3COO]-	434.147001	213.4
[M+Na-2H]-	396.107816	193.0
[M]+	375.13260142	184.4
[M]-	375.13369858	184.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.