156338-79-3 (C25H22N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=O)/C(=C\C3=CC=C(C=C3)N(C)C)/C(=O)N(C2=S)C4=CC=CC=N4

InChI

InChI=1S/C25H22N4O2S/c1-17-8-4-5-9-21(17)28-23(30)20(16-18-11-13-19(14-12-18)27(2)3)24(31)29(25(28)32)22-10-6-7-15-26-22/h4-16H,1-3H3/b20-16+

InChIKey

QZKXEEMQTWLSKB-CAPFRKAQSA-N

Compound name

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-3-pyridin-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

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]+	443.153636	209.7
[M+Na]+	465.135578	217.6
[M-H]-	441.139084	219.5
[M+NH4]+	460.180183	215.2
[M+K]+	481.109518	209.1
[M+H-H2O]+	425.143620	197.1
[M+HCOO]-	487.144561	222.0
[M+CH3COO]-	501.160211	217.4
[M+Na-2H]-	463.121026	206.6
[M]+	442.14581142	209.6
[M]-	442.14690858	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.153636

209.7

[M+Na]+

465.135578

217.6

[M-H]-

441.139084

219.5

[M+NH4]+

460.180183

215.2

[M+K]+

481.109518

209.1

[M+H-H2O]+

425.143620

197.1

[M+HCOO]-

487.144561

222.0

[M+CH3COO]-

501.160211

217.4

[M+Na-2H]-

463.121026

206.6

[M]+

442.14581142

209.6

[M]-

442.14690858

209.6

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

156338-79-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe