Einecs 281-809-8 (C20H16N4O10S3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C20H16N4O10S3/c1-11-19(20(25)24(23-11)13-5-7-14(8-6-13)35(26,27)28)22-21-12-9-16-15(18(10-12)37(32,33)34)3-2-4-17(16)36(29,30)31/h2-10,19H,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)

InChIKey

FXOBXXVFZKDNDD-UHFFFAOYSA-N

Compound name

3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonic 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]+	569.010146	227.4
[M+Na]+	590.992088	233.4
[M-H]-	566.995594	232.4
[M+NH4]+	586.036693	229.5
[M+K]+	606.966028	227.9
[M+H-H2O]+	551.000130	221.1
[M+HCOO]-	613.001071	230.5
[M+CH3COO]-	627.016721	245.2
[M+Na-2H]-	588.977536	237.1
[M]+	568.00232142	233.2
[M]-	568.00341858	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.010146

227.4

[M+Na]+

590.992088

233.4

[M-H]-

566.995594

232.4

[M+NH4]+

586.036693

229.5

[M+K]+

606.966028

227.9

[M+H-H2O]+

551.000130

221.1

[M+HCOO]-

613.001071

230.5

[M+CH3COO]-

627.016721

245.2

[M+Na-2H]-

588.977536

237.1

[M]+

568.00232142

233.2

[M]-

568.00341858

233.2

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

Einecs 281-809-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe