67875-14-3 (C27H27N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=CC=C(C=C4)N(CCO)CCO)S(=O)(=O)O

InChI

InChI=1S/C27H27N5O5S/c1-19-4-2-3-5-25(19)29-31-27-13-12-26(23-11-10-22(18-24(23)27)38(35,36)37)30-28-20-6-8-21(9-7-20)32(14-16-33)15-17-34/h2-13,18,33-34H,14-17H2,1H3,(H,35,36,37)

InChIKey

DKKCYNLPQFOYAT-UHFFFAOYSA-N

Compound name

5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-8-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic 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]+	534.180576	222.9
[M+Na]+	556.162518	226.7
[M-H]-	532.166024	234.8
[M+NH4]+	551.207123	228.5
[M+K]+	572.136458	223.1
[M+H-H2O]+	516.170560	210.6
[M+HCOO]-	578.171501	244.9
[M+CH3COO]-	592.187151	261.9
[M+Na-2H]-	554.147966	229.9
[M]+	533.17275142	229.2
[M]-	533.17384858	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.180576

222.9

[M+Na]+

556.162518

226.7

[M-H]-

532.166024

234.8

[M+NH4]+

551.207123

228.5

[M+K]+

572.136458

223.1

[M+H-H2O]+

516.170560

210.6

[M+HCOO]-

578.171501

244.9

[M+CH3COO]-

592.187151

261.9

[M+Na-2H]-

554.147966

229.9

[M]+

533.17275142

229.2

[M]-

533.17384858

229.2

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

67875-14-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe