PubChemLite - Akos000582566 (C20H17N5O5S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)O)C3=NC(=CS3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C20H17N5O5S2/c1-12-18(23-22-14-5-9-16(10-6-14)32(27,28)29)19(26)25(24-12)20-21-17(11-31-20)13-3-7-15(30-2)8-4-13/h3-11,18H,1-2H3,(H,27,28,29)

InChIKey

XIRKDQJUSOVWBL-UHFFFAOYSA-N

Compound name

4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic 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]+	472.07438	210.0
[M+Na]+	494.05632	220.2
[M-H]-	470.05982	222.2
[M+NH4]+	489.10092	218.6
[M+K]+	510.03026	214.6
[M+H-H2O]+	454.06436	202.0
[M+HCOO]-	516.06530	224.9
[M+CH3COO]-	530.08095	234.4
[M+Na-2H]-	492.04177	209.5
[M]+	471.06655	217.5
[M]-	471.06765	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.07438

210.0

[M+Na]+

494.05632

220.2

[M-H]-

470.05982

222.2

[M+NH4]+

489.10092

218.6

[M+K]+

510.03026

214.6

[M+H-H2O]+

454.06436

202.0

[M+HCOO]-

516.06530

224.9

[M+CH3COO]-

530.08095

234.4

[M+Na-2H]-

492.04177

209.5

[M]+

471.06655

217.5

[M]-

471.06765

217.5

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

Akos000582566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe