PubChemLite - Chembl199223 (C27H18Cl2N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)SCC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O)CC5=C(C=CC=C5Cl)Cl

InChI

InChI=1S/C27H18Cl2N2O3S/c1-14-23(12-20-21(28)7-4-8-22(20)29)30-27(31-26(14)34)35-13-15-9-10-18-19(11-15)25(33)17-6-3-2-5-16(17)24(18)32/h2-11H,12-13H2,1H3,(H,30,31,34)

InChIKey

XQHVUJMMWLRKNK-UHFFFAOYSA-N

Compound name

2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]anthracene-9,10-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]+	521.04878	219.6
[M+Na]+	543.03072	231.6
[M-H]-	519.03422	226.8
[M+NH4]+	538.07532	226.5
[M+K]+	559.00466	221.5
[M+H-H2O]+	503.03876	209.6
[M+HCOO]-	565.03970	221.0
[M+CH3COO]-	579.05535	226.9
[M+Na-2H]-	541.01617	218.8
[M]+	520.04095	227.1
[M]-	520.04205	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.04878

219.6

[M+Na]+

543.03072

231.6

[M-H]-

519.03422

226.8

[M+NH4]+

538.07532

226.5

[M+K]+

559.00466

221.5

[M+H-H2O]+

503.03876

209.6

[M+HCOO]-

565.03970

221.0

[M+CH3COO]-

579.05535

226.9

[M+Na-2H]-

541.01617

218.8

[M]+

520.04095

227.1

[M]-

520.04205

227.1

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

Chembl199223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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