PubChemLite - 79174-50-8 (C24H20N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC(=O)/N=C/2\C(=S)N(C(=O)N2C3=CC=CC(=C3)C)C4=CC=CC=C4

InChI

InChI=1S/C24H20N4O2S/c1-16-8-6-10-18(14-16)25-23(29)26-21-22(31)28(19-11-4-3-5-12-19)24(30)27(21)20-13-7-9-17(2)15-20/h3-15H,1-2H3,(H,25,29)/b26-21+

InChIKey

YPPPMHIBSQUBAE-YYADALCUSA-N

Compound name

(3E)-1-(3-methylphenyl)-3-[3-(3-methylphenyl)-2-oxo-1-phenyl-5-sulfanylideneimidazolidin-4-ylidene]urea

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]+	429.13798	205.3
[M+Na]+	451.11992	213.2
[M-H]-	427.12342	217.4
[M+NH4]+	446.16452	214.7
[M+K]+	467.09386	205.5
[M+H-H2O]+	411.12796	194.5
[M+HCOO]-	473.12890	222.9
[M+CH3COO]-	487.14455	214.4
[M+Na-2H]-	449.10537	202.3
[M]+	428.13015	206.0
[M]-	428.13125	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.13798

205.3

[M+Na]+

451.11992

213.2

[M-H]-

427.12342

217.4

[M+NH4]+

446.16452

214.7

[M+K]+

467.09386

205.5

[M+H-H2O]+

411.12796

194.5

[M+HCOO]-

473.12890

222.9

[M+CH3COO]-

487.14455

214.4

[M+Na-2H]-

449.10537

202.3

[M]+

428.13015

206.0

[M]-

428.13125

206.0

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

79174-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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