PubChemLite - Chromate(1-), (5-chloro-3-((4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1h-pyrazol-4-yl)azo)-2-hydroxybenzenesulfonato(4-))-, sodium (C16H13ClN4O8S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O

InChI

InChI=1S/C16H13ClN4O8S2/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26/h2-7,20,22H,1H3,(H,24,25,26)(H,27,28,29)

InChIKey

HKYOPFRPULIUOZ-UHFFFAOYSA-N

Compound name

5-chloro-2-hydroxy-3-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]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]+	488.99361	206.3
[M+Na]+	510.97555	215.8
[M-H]-	486.97905	212.7
[M+NH4]+	506.02015	212.2
[M+K]+	526.94949	209.2
[M+H-H2O]+	470.98359	200.1
[M+HCOO]-	532.98453	212.7
[M+CH3COO]-	547.00018	229.1
[M+Na-2H]-	508.96100	209.7
[M]+	487.98578	213.5
[M]-	487.98688	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.99361

206.3

[M+Na]+

510.97555

215.8

[M-H]-

486.97905

212.7

[M+NH4]+

506.02015

212.2

[M+K]+

526.94949

209.2

[M+H-H2O]+

470.98359

200.1

[M+HCOO]-

532.98453

212.7

[M+CH3COO]-

547.00018

229.1

[M+Na-2H]-

508.96100

209.7

[M]+

487.98578

213.5

[M]-

487.98688

213.5

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

Chromate(1-), (5-chloro-3-((4,5-dihydro-3-methyl-5-oxo-1-(3-sulfophenyl)-1h-pyrazol-4-yl)azo)-2-hydroxybenzenesulfonato(4-))-, sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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