PubChemLite - Einecs 249-425-5 (C20H20N4O14S3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)OC)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C20H20N4O14S3/c1-36-14-10-16(39(28,29)8-7-38-41(33,34)35)15(37-2)9-13(14)21-22-17-18(20(26)27)23-24(19(17)25)11-3-5-12(6-4-11)40(30,31)32/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35)

InChIKey

ZALKFJRRNQAOGJ-UHFFFAOYSA-N

Compound name

4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic 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]+	637.02108	234.0
[M+Na]+	659.00302	235.2
[M-H]-	635.00652	237.4
[M+NH4]+	654.04762	231.3
[M+K]+	674.97696	232.8
[M+H-H2O]+	619.01106	226.5
[M+HCOO]-	681.01200	236.9
[M+CH3COO]-	695.02765	255.9
[M+Na-2H]-	656.98847	226.9
[M]+	636.01325	236.5
[M]-	636.01435	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.02108

234.0

[M+Na]+

659.00302

235.2

[M-H]-

635.00652

237.4

[M+NH4]+

654.04762

231.3

[M+K]+

674.97696

232.8

[M+H-H2O]+

619.01106

226.5

[M+HCOO]-

681.01200

236.9

[M+CH3COO]-

695.02765

255.9

[M+Na-2H]-

656.98847

226.9

[M]+

636.01325

236.5

[M]-

636.01435

236.5

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

Einecs 249-425-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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