PubChemLite - 63842-83-1 (C20H20N2O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC(=C(C=C1)C2=C(/C(=C/3\C=CC(=CC3=O)N(C)C)/C2=O)O)O

InChI

InChI=1S/C20H20N2O4/c1-21(2)11-5-7-13(15(23)9-11)17-19(25)18(20(17)26)14-8-6-12(22(3)4)10-16(14)24/h5-10,23,25H,1-4H3/b18-14-

InChIKey

ACWBDWDKNUIMJA-JXAWBTAJSA-N

Compound name

(6Z)-3-(dimethylamino)-6-[3-[4-(dimethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-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]+	353.14958	185.6
[M+Na]+	375.13152	191.3
[M-H]-	351.13502	195.7
[M+NH4]+	370.17612	191.6
[M+K]+	391.10546	192.2
[M+H-H2O]+	335.13956	170.7
[M+HCOO]-	397.14050	206.6
[M+CH3COO]-	411.15615	226.4
[M+Na-2H]-	373.11697	182.9
[M]+	352.14175	195.6
[M]-	352.14285	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.14958

185.6

[M+Na]+

375.13152

191.3

[M-H]-

351.13502

195.7

[M+NH4]+

370.17612

191.6

[M+K]+

391.10546

192.2

[M+H-H2O]+

335.13956

170.7

[M+HCOO]-

397.14050

206.6

[M+CH3COO]-

411.15615

226.4

[M+Na-2H]-

373.11697

182.9

[M]+

352.14175

195.6

[M]-

352.14285

195.6

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

63842-83-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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