PubChemLite - 2718-90-3 (C14H10N6O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N=[N+]=[N-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=[N+]=[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)/b2-1+

InChIKey

XHPWRTXYJFNZAW-OWOJBTEDSA-N

Compound name

5-azido-2-[(E)-2-(4-azido-2-sulfophenyl)ethenyl]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]+	423.01758	189.6
[M+Na]+	444.99952	193.0
[M-H]-	421.00302	197.0
[M+NH4]+	440.04412	196.7
[M+K]+	460.97346	176.5
[M+H-H2O]+	405.00756	187.3
[M+HCOO]-	467.00850	209.3
[M+CH3COO]-	481.02415	216.5
[M+Na-2H]-	442.98497	203.2
[M]+	422.00975	184.4
[M]-	422.01085	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.01758

189.6

[M+Na]+

444.99952

193.0

[M-H]-

421.00302

197.0

[M+NH4]+

440.04412

196.7

[M+K]+

460.97346

176.5

[M+H-H2O]+

405.00756

187.3

[M+HCOO]-

467.00850

209.3

[M+CH3COO]-

481.02415

216.5

[M+Na-2H]-

442.98497

203.2

[M]+

422.00975

184.4

[M]-

422.01085

184.4

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

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