PubChemLite - 25739-65-5 (C16H12Cl2N4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)

InChIKey

DWYWPBYWDAZKNX-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic 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]+	506.95973	210.4
[M+Na]+	528.94167	220.5
[M-H]-	504.94517	218.9
[M+NH4]+	523.98627	217.8
[M+K]+	544.91561	214.5
[M+H-H2O]+	488.94971	204.7
[M+HCOO]-	550.95065	213.5
[M+CH3COO]-	564.96630	234.3
[M+Na-2H]-	526.92712	212.4
[M]+	505.95190	219.5
[M]-	505.95300	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.95973

210.4

[M+Na]+

528.94167

220.5

[M-H]-

504.94517

218.9

[M+NH4]+

523.98627

217.8

[M+K]+

544.91561

214.5

[M+H-H2O]+

488.94971

204.7

[M+HCOO]-

550.95065

213.5

[M+CH3COO]-

564.96630

234.3

[M+Na-2H]-

526.92712

212.4

[M]+

505.95190

219.5

[M]-

505.95300

219.5

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

25739-65-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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