PubChemLite - Dtxsid8067652 (C22H21N3O4S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2SC1=CC(=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C)C

InChI

InChI=1S/C22H21N3O4S2/c1-4-24-18-7-5-6-8-19(18)30-20(24)13-14(2)21-15(3)23-25(22(21)26)16-9-11-17(12-10-16)31(27,28)29/h5-13H,4H2,1-3H3,(H,27,28,29)

InChIKey

BGUFNHOQYFNSKN-UHFFFAOYSA-N

Compound name

4-[4-[1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]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]+	456.10463	210.1
[M+Na]+	478.08657	219.8
[M-H]-	454.09007	216.6
[M+NH4]+	473.13117	220.2
[M+K]+	494.06051	212.4
[M+H-H2O]+	438.09461	204.5
[M+HCOO]-	500.09555	215.8
[M+CH3COO]-	514.11120	225.1
[M+Na-2H]-	476.07202	204.7
[M]+	455.09680	214.1
[M]-	455.09790	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.10463

210.1

[M+Na]+

478.08657

219.8

[M-H]-

454.09007

216.6

[M+NH4]+

473.13117

220.2

[M+K]+

494.06051

212.4

[M+H-H2O]+

438.09461

204.5

[M+HCOO]-

500.09555

215.8

[M+CH3COO]-

514.11120

225.1

[M+Na-2H]-

476.07202

204.7

[M]+

455.09680

214.1

[M]-

455.09790

214.1

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

Dtxsid8067652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe