CID 57853808

2241128-21-0

Structural Information

Molecular Formula

C₇H₉N₃O₂

SMILES

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

InChI

InChI=1S/C7H9N3O2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4,8-9H2

InChIKey

SBGRFQHKAXLHKI-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-5-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 167.06947 Da
Monoisotopic Mass: 0.9
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]+	168.07675	131.0
[M+Na]+	190.05869	142.6
[M+NH4]+	185.10329	139.0
[M+K]+	206.03263	140.2
[M-H]-	166.06219	135.1
[M+Na-2H]-	188.04414	137.1
[M]+	167.06892	133.5
[M]-	167.07002	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe