623935-78-4 (C23H19N3O5S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4)OC

InChI

InChI=1S/C23H19N3O5S2/c1-30-17-9-8-14(10-18(17)31-2)21-15(12-26(24-21)16-6-4-3-5-7-16)11-19-22(29)25(13-20(27)28)23(32)33-19/h3-12H,13H2,1-2H3,(H,27,28)/b19-11-

InChIKey

RXMNDEUYTHNCRI-ODLFYWEKSA-N

Compound name

2-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	482.083876	212.4
[M+Na]+	504.065818	221.6
[M-H]-	480.069324	221.5
[M+NH4]+	499.110423	220.1
[M+K]+	520.039758	214.5
[M+H-H2O]+	464.073860	205.3
[M+HCOO]-	526.074801	221.0
[M+CH3COO]-	540.090451	220.5
[M+Na-2H]-	502.051266	204.4
[M]+	481.07605142	218.2
[M]-	481.07714858	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.083876

212.4

[M+Na]+

504.065818

221.6

[M-H]-

480.069324

221.5

[M+NH4]+

499.110423

220.1

[M+K]+

520.039758

214.5

[M+H-H2O]+

464.073860

205.3

[M+HCOO]-

526.074801

221.0

[M+CH3COO]-

540.090451

220.5

[M+Na-2H]-

502.051266

204.4

[M]+

481.07605142

218.2

[M]-

481.07714858

218.2

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

623935-78-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe