Einecs 272-667-8 (C32H20N4O8S3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2O)[N+]#N)C(=C1)S(=O)(=O)OC3=CC=C(C=C3)SC4=CC=C(C=C4)OS(=O)(=O)C5=CC=CC6=C5C=CC(=C6O)[N+]#N

InChI

InChI=1S/C32H18N4O8S3/c33-35-27-17-15-23-25(31(27)37)3-1-5-29(23)46(39,40)43-19-7-11-21(12-8-19)45-22-13-9-20(10-14-22)44-47(41,42)30-6-2-4-26-24(30)16-18-28(36-34)32(26)38/h1-18H/p+2

InChIKey

DZDIWDGDFAMSTD-UHFFFAOYSA-P

Compound name

5-[4-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]sulfanylphenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium

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]+	685.051576	281.0
[M+Na]+	707.033518	288.8
[M-H]-	683.037024	286.7
[M+NH4]+	702.078123	279.5
[M+K]+	723.007458	274.3
[M+H-H2O]+	667.041560	266.8
[M+HCOO]-	729.042501	279.2
[M+CH3COO]-	743.058151	259.9
[M+Na-2H]-	705.018966	285.2
[M]+	684.04375142	274.8
[M]-	684.04484858	274.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.051576

281.0

[M+Na]+

707.033518

288.8

[M-H]-

683.037024

286.7

[M+NH4]+

702.078123

279.5

[M+K]+

723.007458

274.3

[M+H-H2O]+

667.041560

266.8

[M+HCOO]-

729.042501

279.2

[M+CH3COO]-

743.058151

259.9

[M+Na-2H]-

705.018966

285.2

[M]+

684.04375142

274.8

[M]-

684.04484858

274.8

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

Einecs 272-667-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe