PubChemLite - Nsc117272 (C27H14Cl2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=C(C=C(C=C3)Cl)Cl)C4=C(C5=CC=CC=C5C(=O)C4=O)O)O

InChI

InChI=1S/C27H14Cl2O6/c28-12-9-10-17(18(29)11-12)19(20-22(30)13-5-1-3-7-15(13)24(32)26(20)34)21-23(31)14-6-2-4-8-16(14)25(33)27(21)35/h1-11,19,30-31H

InChIKey

YPWRMJABCWPZPI-UHFFFAOYSA-N

Compound name

3-[(2,4-dichlorophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione

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]+	505.02403	211.8
[M+Na]+	527.00597	222.9
[M-H]-	503.00947	220.9
[M+NH4]+	522.05057	220.6
[M+K]+	542.97991	215.9
[M+H-H2O]+	487.01401	203.4
[M+HCOO]-	549.01495	217.4
[M+CH3COO]-	563.03060	220.2
[M+Na-2H]-	524.99142	210.1
[M]+	504.01620	217.2
[M]-	504.01730	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.02403

211.8

[M+Na]+

527.00597

222.9

[M-H]-

503.00947

220.9

[M+NH4]+

522.05057

220.6

[M+K]+

542.97991

215.9

[M+H-H2O]+

487.01401

203.4

[M+HCOO]-

549.01495

217.4

[M+CH3COO]-

563.03060

220.2

[M+Na-2H]-

524.99142

210.1

[M]+

504.01620

217.2

[M]-

504.01730

217.2

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

Nsc117272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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