PubChemLite - Methyl 2-[(e)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]benzoate (C29H34N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)/C(=C\2/C=CC(=CC2=O)N(CC)CC)/C3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C29H34N2O3/c1-6-30(7-2)22-16-14-21(15-17-22)28(24-12-10-11-13-25(24)29(33)34-5)26-19-18-23(20-27(26)32)31(8-3)9-4/h10-20H,6-9H2,1-5H3/b28-26+

InChIKey

UQWCRWTZORYBED-BYCLXTJYSA-N

Compound name

methyl 2-[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]benzoate

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]+	459.26424	217.1
[M+Na]+	481.24618	219.3
[M-H]-	457.24968	228.1
[M+NH4]+	476.29078	225.5
[M+K]+	497.22012	216.2
[M+H-H2O]+	441.25422	205.5
[M+HCOO]-	503.25516	238.1
[M+CH3COO]-	517.27081	248.3
[M+Na-2H]-	479.23163	212.9
[M]+	458.25641	220.5
[M]-	458.25751	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.26424

217.1

[M+Na]+

481.24618

219.3

[M-H]-

457.24968

228.1

[M+NH4]+

476.29078

225.5

[M+K]+

497.22012

216.2

[M+H-H2O]+

441.25422

205.5

[M+HCOO]-

503.25516

238.1

[M+CH3COO]-

517.27081

248.3

[M+Na-2H]-

479.23163

212.9

[M]+

458.25641

220.5

[M]-

458.25751

220.5

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

Methyl 2-[(e)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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