C.i. direct orange 33 (C33H24N6O10S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)C5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O

InChI

InChI=1S/C33H24N6O10S2/c1-18-31(32(41)39(38-18)24-16-26-25(30(17-24)51(47,48)49)3-2-4-29(26)50(44,45)46)37-35-22-11-7-20(8-12-22)19-5-9-21(10-6-19)34-36-23-13-14-28(40)27(15-23)33(42)43/h2-17,31,40H,1H3,(H,42,43)(H,44,45,46)(H,47,48,49)

InChIKey

DTNCRFMSBPTEKH-UHFFFAOYSA-N

Compound name

5-[[4-[4-[[1-(4,8-disulfonaphthalen-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic 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]+	729.106826	253.5
[M+Na]+	751.088768	266.1
[M-H]-	727.092274	255.1
[M+NH4]+	746.133373	259.1
[M+K]+	767.062708	254.0
[M+H-H2O]+	711.096810	236.1
[M+HCOO]-	773.097751	260.3
[M+CH3COO]-	787.113401	286.7
[M+Na-2H]-	749.074216	270.1
[M]+	728.09900142	290.0
[M]-	728.10009858	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.106826

253.5

[M+Na]+

751.088768

266.1

[M-H]-

727.092274

255.1

[M+NH4]+

746.133373

259.1

[M+K]+

767.062708

254.0

[M+H-H2O]+

711.096810

236.1

[M+HCOO]-

773.097751

260.3

[M+CH3COO]-

787.113401

286.7

[M+Na-2H]-

749.074216

270.1

[M]+

728.09900142

290.0

[M]-

728.10009858

290.0

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

C.i. direct orange 33

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe