CID 3125602

97404-13-2

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NCCN

InChI

InChI=1S/C16H14N2O2/c17-8-9-18-13-7-3-6-12-14(13)16(20)11-5-2-1-4-10(11)15(12)19/h1-7,18H,8-9,17H2

InChIKey

UXFYNFPNBZUUIB-UHFFFAOYSA-N

Compound name

1-(2-aminoethylamino)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 885
Patents: 266.10553 Da
Monoisotopic Mass: 2.9
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]+	267.112806	156.9
[M+Na]+	289.094748	165.4
[M-H]-	265.098254	162.1
[M+NH4]+	284.139353	175.0
[M+K]+	305.068688	160.3
[M+H-H2O]+	249.102790	149.7
[M+HCOO]-	311.103731	179.4
[M+CH3COO]-	325.119381	204.6
[M+Na-2H]-	287.080196	164.0
[M]+	266.10498142	156.0
[M]-	266.10607858	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe