PubChemLite - Einecs 229-412-0 (C19H12Cl2N6O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)

InChIKey

PXAHDGWGMUDBSR-UHFFFAOYSA-N

Compound name

7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic 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]+	570.96588	216.1
[M+Na]+	592.94782	225.1
[M-H]-	568.95132	222.0
[M+NH4]+	587.99242	217.5
[M+K]+	608.92176	218.7
[M+H-H2O]+	552.95586	208.8
[M+HCOO]-	614.95680	216.9
[M+CH3COO]-	628.97245	247.7
[M+Na-2H]-	590.93327	225.8
[M]+	569.95805	224.5
[M]-	569.95915	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.96588

216.1

[M+Na]+

592.94782

225.1

[M-H]-

568.95132

222.0

[M+NH4]+

587.99242

217.5

[M+K]+

608.92176

218.7

[M+H-H2O]+

552.95586

208.8

[M+HCOO]-

614.95680

216.9

[M+CH3COO]-

628.97245

247.7

[M+Na-2H]-

590.93327

225.8

[M]+

569.95805

224.5

[M]-

569.95915

224.5

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

Einecs 229-412-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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