PubChemLite - 2718-90-3 (C14H10N6O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C2C=CC(=N[N+]#N)C=C2S(=O)(=O)O)C(=CC1=NN=[N-])S(=O)(=O)O

InChI

InChI=1S/C14H10N6O6S2/c15-19-17-11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(18-20-16)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)

InChIKey

XHPWRTXYJFNZAW-UHFFFAOYSA-N

Compound name

[[4-[2-(4-diazonioimino-2-sulfocyclohexa-2,5-dien-1-ylidene)ethylidene]-3-sulfocyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide

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]+	423.01758	212.9
[M+Na]+	444.99952	218.5
[M-H]-	421.00302	219.3
[M+NH4]+	440.04412	220.1
[M+K]+	460.97346	209.2
[M+H-H2O]+	405.00756	201.1
[M+HCOO]-	467.00850	225.6
[M+CH3COO]-	481.02415	229.4
[M+Na-2H]-	442.98497	219.1
[M]+	422.00975	204.5
[M]-	422.01085	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.01758

212.9

[M+Na]+

444.99952

218.5

[M-H]-

421.00302

219.3

[M+NH4]+

440.04412

220.1

[M+K]+

460.97346

209.2

[M+H-H2O]+

405.00756

201.1

[M+HCOO]-

467.00850

225.6

[M+CH3COO]-

481.02415

229.4

[M+Na-2H]-

442.98497

219.1

[M]+

422.00975

204.5

[M]-

422.01085

204.5

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

2718-90-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe