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: 26
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]+	183.076416	134.9
[M+Na]+	205.058358	142.1
[M-H]-	181.061864	137.3
[M+NH4]+	200.102963	153.1
[M+K]+	221.032298	135.8
[M+H-H2O]+	165.066400	133.8
[M+HCOO]-	227.067341	160.1
[M+CH3COO]-	241.082991	175.1
[M+Na-2H]-	203.043806	142.0
[M]+	182.06859142	131.9
[M]-	182.06968858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe