PubChemLite - 72139-18-5 (C20H11Cl4N5O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C(C=C2C=C1NC3=C(C(=NC(=N3)Cl)Cl)Cl)S(=O)(=O)O)N=NC4=C(C=C(C=C4)Cl)S(=O)(=O)O)O

InChI

InChI=1S/C20H11Cl4N5O7S2/c21-9-1-4-12(13(7-9)37(31,32)33)28-29-16-14(38(34,35)36)6-8-5-10(2-3-11(8)17(16)30)25-19-15(22)18(23)26-20(24)27-19/h1-7,30H,(H,25,26,27)(H,31,32,33)(H,34,35,36)

InChIKey

LGXNPTCNLFHUCN-UHFFFAOYSA-N

Compound name

3-[(4-chloro-2-sulfophenyl)diazenyl]-4-hydroxy-7-[(2,5,6-trichloropyrimidin-4-yl)amino]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]+	637.89268	221.5
[M+Na]+	659.87462	230.0
[M-H]-	635.87812	226.8
[M+NH4]+	654.91922	222.8
[M+K]+	675.84856	225.9
[M+H-H2O]+	619.88266	216.6
[M+HCOO]-	681.88360	213.6
[M+CH3COO]-	695.89925	256.4
[M+Na-2H]-	657.86007	227.5
[M]+	636.88485	230.6
[M]-	636.88595	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.89268

221.5

[M+Na]+

659.87462

230.0

[M-H]-

635.87812

226.8

[M+NH4]+

654.91922

222.8

[M+K]+

675.84856

225.9

[M+H-H2O]+

619.88266

216.6

[M+HCOO]-

681.88360

213.6

[M+CH3COO]-

695.89925

256.4

[M+Na-2H]-

657.86007

227.5

[M]+

636.88485

230.6

[M]-

636.88595

230.6

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

72139-18-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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