PubChemLite - 9g77suu52q (C19H15F3N4O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)C(F)(F)F

InChI

InChI=1S/C19H15F3N4O5S/c1-9(27)24-11-3-5-15(13(7-11)19(20,21)22)25-26-18-14(23)4-2-10-6-12(32(29,30)31)8-16(28)17(10)18/h2-8,28H,23H2,1H3,(H,24,27)(H,29,30,31)

InChIKey

WZMFZOXPBUCMPA-UHFFFAOYSA-N

Compound name

5-[[4-acetamido-2-(trifluoromethyl)phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-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]+	469.07881	201.2
[M+Na]+	491.06075	208.8
[M-H]-	467.06425	204.6
[M+NH4]+	486.10535	209.2
[M+K]+	507.03469	204.2
[M+H-H2O]+	451.06879	190.1
[M+HCOO]-	513.06973	215.5
[M+CH3COO]-	527.08538	241.9
[M+Na-2H]-	489.04620	205.5
[M]+	468.07098	200.7
[M]-	468.07208	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.07881

201.2

[M+Na]+

491.06075

208.8

[M-H]-

467.06425

204.6

[M+NH4]+

486.10535

209.2

[M+K]+

507.03469

204.2

[M+H-H2O]+

451.06879

190.1

[M+HCOO]-

513.06973

215.5

[M+CH3COO]-

527.08538

241.9

[M+Na-2H]-

489.04620

205.5

[M]+

468.07098

200.7

[M]-

468.07208

200.7

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

9g77suu52q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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