PubChemLite - (11e)-2-amino-11-benzylidene-7-butyl-9,10-dihydro-8h-benzo[b][1,10]phenanthroline-3-carbaldehyde (C28H27N3O)

Structural Information

Molecular Formula

SMILES

CCCCC1=C2C=CC3=CC(=C(N=C3C2=NC\4=C1CCC/C4=C\C5=CC=CC=C5)N)C=O

InChI

InChI=1S/C28H27N3O/c1-2-3-11-22-23-12-7-10-19(15-18-8-5-4-6-9-18)25(23)30-27-24(22)14-13-20-16-21(17-32)28(29)31-26(20)27/h4-6,8-9,13-17H,2-3,7,10-12H2,1H3,(H2,29,31)/b19-15+

InChIKey

DLRQUVNYOVGPRU-XDJHFCHBSA-N

Compound name

(11E)-2-amino-11-benzylidene-7-butyl-9,10-dihydro-8H-benzo[b][1,10]phenanthroline-3-carbaldehyde

Related CIDs

2D Structure

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]+	422.22270	208.3
[M+Na]+	444.20464	216.3
[M-H]-	420.20814	213.5
[M+NH4]+	439.24924	217.8
[M+K]+	460.17858	206.3
[M+H-H2O]+	404.21268	195.5
[M+HCOO]-	466.21362	223.0
[M+CH3COO]-	480.22927	215.6
[M+Na-2H]-	442.19009	211.7
[M]+	421.21487	207.6
[M]-	421.21597	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.22270

208.3

[M+Na]+

444.20464

216.3

[M-H]-

420.20814

213.5

[M+NH4]+

439.24924

217.8

[M+K]+

460.17858

206.3

[M+H-H2O]+

404.21268

195.5

[M+HCOO]-

466.21362

223.0

[M+CH3COO]-

480.22927

215.6

[M+Na-2H]-

442.19009

211.7

[M]+

421.21487

207.6

[M]-

421.21597

207.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(11e)-2-amino-11-benzylidene-7-butyl-9,10-dihydro-8h-benzo[b][1,10]phenanthroline-3-carbaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe