PubChemLite - Einecs 267-823-7 (C19H16N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N/N=C\2/C(=O)C=C/C(=N\NC3=CC=C(C=C3)S(=O)(=O)O)/C2=O

InChI

InChI=1S/C19H16N4O5S/c1-12-2-4-13(5-3-12)21-23-18-17(24)11-10-16(19(18)25)22-20-14-6-8-15(9-7-14)29(26,27)28/h2-11,20-21H,1H3,(H,26,27,28)/b22-16+,23-18-

InChIKey

HFYBYGBZEXEPIG-UDMCLHRDSA-N

Compound name

4-[(2E)-2-[(5Z)-5-[(4-methylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]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]+	413.09142	193.3
[M+Na]+	435.07336	201.2
[M-H]-	411.07686	204.9
[M+NH4]+	430.11796	203.0
[M+K]+	451.04730	195.8
[M+H-H2O]+	395.08140	182.8
[M+HCOO]-	457.08234	217.4
[M+CH3COO]-	471.09799	231.5
[M+Na-2H]-	433.05881	199.3
[M]+	412.08359	196.3
[M]-	412.08469	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.09142

193.3

[M+Na]+

435.07336

201.2

[M-H]-

411.07686

204.9

[M+NH4]+

430.11796

203.0

[M+K]+

451.04730

195.8

[M+H-H2O]+

395.08140

182.8

[M+HCOO]-

457.08234

217.4

[M+CH3COO]-

471.09799

231.5

[M+Na-2H]-

433.05881

199.3

[M]+

412.08359

196.3

[M]-

412.08469

196.3

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

Einecs 267-823-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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