CID 656732

Xe-991

Structural Information

Molecular Formula

C₂₆H₂₀N₂O

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5

InChI

InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2

InChIKey

KHJFBUUFMUBONL-UHFFFAOYSA-N

Compound name

10,10-bis(pyridin-4-ylmethyl)anthracen-9-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 172
References: 203
Patents: 376.15756 Da
Monoisotopic Mass: 4.9
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]+	377.16484	195.6
[M+Na]+	399.14678	203.6
[M-H]-	375.15028	203.4
[M+NH4]+	394.19138	207.3
[M+K]+	415.12072	194.8
[M+H-H2O]+	359.15482	181.7
[M+HCOO]-	421.15576	212.1
[M+CH3COO]-	435.17141	204.2
[M+Na-2H]-	397.13223	202.5
[M]+	376.15701	194.1
[M]-	376.15811	194.1

Literature stripe

literature stripe

Patent stripe

patents stripe