Schembl6125745 (C18H14N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NN=C2C(=O)C=CC(=NNC3=CC=C(C=C3)S(=O)(=O)O)C2=O

InChI

InChI=1S/C18H14N4O5S/c23-16-11-10-15(18(24)17(16)22-20-12-4-2-1-3-5-12)21-19-13-6-8-14(9-7-13)28(25,26)27/h1-11,19-20H,(H,25,26,27)

InChIKey

ZXHGYODRRIYZMN-UHFFFAOYSA-N

Compound name

4-[2-[4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-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]+	399.075756	188.2
[M+Na]+	421.057698	195.8
[M-H]-	397.061204	199.7
[M+NH4]+	416.102303	198.3
[M+K]+	437.031638	190.5
[M+H-H2O]+	381.065740	177.8
[M+HCOO]-	443.066681	212.8
[M+CH3COO]-	457.082331	227.2
[M+Na-2H]-	419.043146	195.5
[M]+	398.06793142	190.6
[M]-	398.06902858	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.075756

188.2

[M+Na]+

421.057698

195.8

[M-H]-

397.061204

199.7

[M+NH4]+

416.102303

198.3

[M+K]+

437.031638

190.5

[M+H-H2O]+

381.065740

177.8

[M+HCOO]-

443.066681

212.8

[M+CH3COO]-

457.082331

227.2

[M+Na-2H]-

419.043146

195.5

[M]+

398.06793142

190.6

[M]-

398.06902858

190.6

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

Schembl6125745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe