85895-96-1 (C24H21ClN6O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)N3C(=O)C(C(=N3)C)N=NC4=C(C(=CC(=C4)S(=O)(=O)O)Cl)O)N

InChI

InChI=1S/C24H21ClN6O6S/c1-12-9-14(3-8-19(12)26)23(33)27-15-4-6-16(7-5-15)31-24(34)21(13(2)30-31)29-28-20-11-17(38(35,36)37)10-18(25)22(20)32/h3-11,21,32H,26H2,1-2H3,(H,27,33)(H,35,36,37)

InChIKey

OFGPRXSOMRKYQS-UHFFFAOYSA-N

Compound name

3-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-chloro-4-hydroxybenzenesulfonic 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]+	557.100476	230.2
[M+Na]+	579.082418	237.9
[M-H]-	555.085924	241.8
[M+NH4]+	574.127023	233.7
[M+K]+	595.056358	232.4
[M+H-H2O]+	539.090460	220.7
[M+HCOO]-	601.091401	243.3
[M+CH3COO]-	615.107051	258.0
[M+Na-2H]-	577.067866	229.5
[M]+	556.09265142	236.1
[M]-	556.09374858	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.100476

230.2

[M+Na]+

579.082418

237.9

[M-H]-

555.085924

241.8

[M+NH4]+

574.127023

233.7

[M+K]+

595.056358

232.4

[M+H-H2O]+

539.090460

220.7

[M+HCOO]-

601.091401

243.3

[M+CH3COO]-

615.107051

258.0

[M+Na-2H]-

577.067866

229.5

[M]+

556.09265142

236.1

[M]-

556.09374858

236.1

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

85895-96-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe