722464-06-4 (C23H22N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=S)N2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C)O

InChI

InChI=1S/C23H22N4O4S/c1-4-31-19-13-15(10-11-18(19)28)12-17-21(29)26(23(32)24-17)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,28H,4H2,1-3H3,(H,24,32)/b17-12-

InChIKey

PGMDZTMNDOBGFY-ATVHPVEESA-N

Compound name

4-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

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]+	451.143446	209.7
[M+Na]+	473.125388	220.5
[M-H]-	449.128894	217.3
[M+NH4]+	468.169993	216.9
[M+K]+	489.099328	211.9
[M+H-H2O]+	433.133430	201.3
[M+HCOO]-	495.134371	220.9
[M+CH3COO]-	509.150021	218.0
[M+Na-2H]-	471.110836	200.7
[M]+	450.13562142	213.0
[M]-	450.13671858	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.143446

209.7

[M+Na]+

473.125388

220.5

[M-H]-

449.128894

217.3

[M+NH4]+

468.169993

216.9

[M+K]+

489.099328

211.9

[M+H-H2O]+

433.133430

201.3

[M+HCOO]-

495.134371

220.9

[M+CH3COO]-

509.150021

218.0

[M+Na-2H]-

471.110836

200.7

[M]+

450.13562142

213.0

[M]-

450.13671858

213.0

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

722464-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe