PubChemLite - Disperse red 92 (C25H24N2O7S)

Structural Information

Molecular Formula

SMILES

CCOCCCNS(=O)(=O)C1=CC=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N

InChI

InChI=1S/C25H24N2O7S/c1-2-33-13-5-12-27-35(31,32)16-10-8-15(9-11-16)34-20-14-19(28)21-22(23(20)26)25(30)18-7-4-3-6-17(18)24(21)29/h3-4,6-11,14,27-28H,2,5,12-13,26H2,1H3

InChIKey

ALXCWDABTQQKAH-UHFFFAOYSA-N

Compound name

4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(3-ethoxypropyl)benzenesulfonamide

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]+	497.13771	213.1
[M+Na]+	519.11965	219.2
[M-H]-	495.12315	218.9
[M+NH4]+	514.16425	220.5
[M+K]+	535.09359	214.6
[M+H-H2O]+	479.12769	203.6
[M+HCOO]-	541.12863	226.1
[M+CH3COO]-	555.14428	243.7
[M+Na-2H]-	517.10510	216.9
[M]+	496.12988	219.3
[M]-	496.13098	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13771

213.1

[M+Na]+

519.11965

219.2

[M-H]-

495.12315

218.9

[M+NH4]+

514.16425

220.5

[M+K]+

535.09359

214.6

[M+H-H2O]+

479.12769

203.6

[M+HCOO]-

541.12863

226.1

[M+CH3COO]-

555.14428

243.7

[M+Na-2H]-

517.10510

216.9

[M]+

496.12988

219.3

[M]-

496.13098

219.3

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

Disperse red 92

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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