PubChemLite - 2,7-naphthalenedisulfonic acid, 3-[2-[4-(phenylamino)-1-naphthalenyl]diazenyl]- (C26H19N3O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=CC=C(C3=CC=CC=C32)N=NC4=C(C=C5C=C(C=CC5=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H19N3O6S2/c30-36(31,32)20-11-10-17-15-25(26(37(33,34)35)16-18(17)14-20)29-28-24-13-12-23(21-8-4-5-9-22(21)24)27-19-6-2-1-3-7-19/h1-16,27H,(H,30,31,32)(H,33,34,35)

InChIKey

BGHIEJHQLIHWPX-UHFFFAOYSA-N

Compound name

3-[(4-anilinonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic 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]+	534.07881	218.8
[M+Na]+	556.06075	226.1
[M-H]-	532.06425	228.7
[M+NH4]+	551.10535	224.7
[M+K]+	572.03469	219.9
[M+H-H2O]+	516.06879	208.8
[M+HCOO]-	578.06973	232.0
[M+CH3COO]-	592.08538	247.5
[M+Na-2H]-	554.04620	231.1
[M]+	533.07098	224.5
[M]-	533.07208	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.07881

218.8

[M+Na]+

556.06075

226.1

[M-H]-

532.06425

228.7

[M+NH4]+

551.10535

224.7

[M+K]+

572.03469

219.9

[M+H-H2O]+

516.06879

208.8

[M+HCOO]-

578.06973

232.0

[M+CH3COO]-

592.08538

247.5

[M+Na-2H]-

554.04620

231.1

[M]+

533.07098

224.5

[M]-

533.07208

224.5

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

2,7-naphthalenedisulfonic acid, 3-[2-[4-(phenylamino)-1-naphthalenyl]diazenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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