PubChemLite - Nsc378139 (C23H12Cl2N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)Cl)Cl)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O

InChI

InChI=1S/C23H12Cl2N4O5/c24-21-27-22(25)29-23(28-21)26-10-1-4-13(16(7-10)20(32)33)19-14-5-2-11(30)8-17(14)34-18-9-12(31)3-6-15(18)19/h1-9,30H,(H,32,33)(H,26,27,28,29)

InChIKey

XUKNSVZRTGCRPH-UHFFFAOYSA-N

Compound name

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

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]+	495.02574	209.8
[M+Na]+	517.00768	221.5
[M-H]-	493.01118	216.0
[M+NH4]+	512.05228	213.0
[M+K]+	532.98162	215.2
[M+H-H2O]+	477.01572	198.3
[M+HCOO]-	539.01666	214.8
[M+CH3COO]-	553.03231	217.3
[M+Na-2H]-	514.99313	214.1
[M]+	494.01791	216.7
[M]-	494.01901	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.02574

209.8

[M+Na]+

517.00768

221.5

[M-H]-

493.01118

216.0

[M+NH4]+

512.05228

213.0

[M+K]+

532.98162

215.2

[M+H-H2O]+

477.01572

198.3

[M+HCOO]-

539.01666

214.8

[M+CH3COO]-

553.03231

217.3

[M+Na-2H]-

514.99313

214.1

[M]+

494.01791

216.7

[M]-

494.01901

216.7

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

Nsc378139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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