PubChemLite - Brn 5641043 (C24H31N3O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN/C=C\1/C2=CC(=C(C=C2C(NC1=O)C3=CC=CC=C3)OC)OC

InChI

InChI=1S/C24H31N3O3/c1-5-27(6-2)13-12-25-16-20-18-14-21(29-3)22(30-4)15-19(18)23(26-24(20)28)17-10-8-7-9-11-17/h7-11,14-16,23,25H,5-6,12-13H2,1-4H3,(H,26,28)/b20-16-

InChIKey

GEMCATJSELWTHG-SILNSSARSA-N

Compound name

(4Z)-4-[[2-(diethylamino)ethylamino]methylidene]-6,7-dimethoxy-1-phenyl-1,2-dihydroisoquinolin-3-one

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]+	410.24382	202.0
[M+Na]+	432.22576	206.2
[M-H]-	408.22926	207.1
[M+NH4]+	427.27036	211.7
[M+K]+	448.19970	201.1
[M+H-H2O]+	392.23380	191.5
[M+HCOO]-	454.23474	220.3
[M+CH3COO]-	468.25039	233.9
[M+Na-2H]-	430.21121	202.4
[M]+	409.23599	203.5
[M]-	409.23709	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.24382

202.0

[M+Na]+

432.22576

206.2

[M-H]-

408.22926

207.1

[M+NH4]+

427.27036

211.7

[M+K]+

448.19970

201.1

[M+H-H2O]+

392.23380

191.5

[M+HCOO]-

454.23474

220.3

[M+CH3COO]-

468.25039

233.9

[M+Na-2H]-

430.21121

202.4

[M]+

409.23599

203.5

[M]-

409.23709

203.5

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

Brn 5641043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe