CID 600590

63989-40-2

Structural Information

Molecular Formula

C₉H₉N₃O₃

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])C#N)NCCO

InChI

InChI=1S/C9H9N3O3/c10-6-7-5-8(12(14)15)1-2-9(7)11-3-4-13/h1-2,5,11,13H,3-4H2

InChIKey

AADOGXABUHCROC-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethylamino)-5-nitrobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 207.06439 Da
Monoisotopic Mass: 1.3
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]+	208.07167	145.0
[M+Na]+	230.05361	156.0
[M+NH4]+	225.09821	148.7
[M+K]+	246.02755	149.9
[M-H]-	206.05711	140.4
[M+Na-2H]-	228.03906	147.7
[M]+	207.06384	144.1
[M]-	207.06494	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe