CID 18958330

3-nitrotyramine

Structural Information

Molecular Formula

C₈H₁₀N₂O₃

SMILES

C1=CC(=C(C=C1CCN)[N+](=O)[O-])O

InChI

InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2

InChIKey

IUCYCHQMRZWPGT-UHFFFAOYSA-N

Compound name

4-(2-aminoethyl)-2-nitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 182.06914 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]+	183.07642	135.2
[M+Na]+	205.05836	147.1
[M+NH4]+	200.10296	142.7
[M+K]+	221.03230	144.6
[M-H]-	181.06186	138.2
[M+Na-2H]-	203.04381	140.7
[M]+	182.06859	137.4
[M]-	182.06969	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe