PubChemLite - 73360-59-5 (C22H18N4O14P2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=CC=C4P(=O)(O)O)O)O)P(=O)(O)O

InChI

InChI=1S/C22H18N4O14P2S2/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34/h1-10,27-28H,(H2,29,30,31)(H2,32,33,34)(H,35,36,37)(H,38,39,40)

InChIKey

HGDCRCXUJJTDGI-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-3,6-bis[(2-phosphonophenyl)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]+	688.98091	236.8
[M+Na]+	710.96285	248.4
[M-H]-	686.96635	240.5
[M+NH4]+	706.00745	242.0
[M+K]+	726.93679	236.9
[M+H-H2O]+	670.97089	222.5
[M+HCOO]-	732.97183	243.8
[M+CH3COO]-	746.98748	272.0
[M+Na-2H]-	708.94830	256.5
[M]+	687.97308	257.9
[M]-	687.97418	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.98091

236.8

[M+Na]+

710.96285

248.4

[M-H]-

686.96635

240.5

[M+NH4]+

706.00745

242.0

[M+K]+

726.93679

236.9

[M+H-H2O]+

670.97089

222.5

[M+HCOO]-

732.97183

243.8

[M+CH3COO]-

746.98748

272.0

[M+Na-2H]-

708.94830

256.5

[M]+

687.97308

257.9

[M]-

687.97418

257.9

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

73360-59-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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