PubChemLite - 169471-14-1 (C25H16ClN5O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)/C=N/N4C(=O)/C(=C\C5=CC=CC=C5Cl)/NC4=S

InChI

InChI=1S/C25H16ClN5O2S/c26-19-12-6-4-8-16(19)14-21-24(33)31(25(34)29-21)27-15-22-28-20-13-7-5-11-18(20)23(32)30(22)17-9-2-1-3-10-17/h1-15H,(H,29,34)/b21-14+,27-15+

InChIKey

IJMYGNMSVGBYOY-HRFNUEPQSA-N

Compound name

2-[(E)-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]iminomethyl]-3-phenylquinazolin-4-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]+	486.07860	218.3
[M+Na]+	508.06054	229.5
[M-H]-	484.06404	227.3
[M+NH4]+	503.10514	224.0
[M+K]+	524.03448	217.9
[M+H-H2O]+	468.06858	206.8
[M+HCOO]-	530.06952	226.5
[M+CH3COO]-	544.08517	225.7
[M+Na-2H]-	506.04599	216.1
[M]+	485.07077	220.4
[M]-	485.07187	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.07860

218.3

[M+Na]+

508.06054

229.5

[M-H]-

484.06404

227.3

[M+NH4]+

503.10514

224.0

[M+K]+

524.03448

217.9

[M+H-H2O]+

468.06858

206.8

[M+HCOO]-

530.06952

226.5

[M+CH3COO]-

544.08517

225.7

[M+Na-2H]-

506.04599

216.1

[M]+

485.07077

220.4

[M]-

485.07187

220.4

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

169471-14-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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