PubChemLite - 139356-74-4 (C26H18Cl2N4O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(C(=O)N(C3=S)C4=CC=CC=C4)CNC5=C(C=CC(=C5)Cl)Cl

InChI

InChI=1S/C26H18Cl2N4O2S2/c27-17-11-12-20(28)21(13-17)29-14-19-23(33)31(18-9-5-2-6-10-18)26(35)32(24(19)34)25-30-22(15-36-25)16-7-3-1-4-8-16/h1-13,15,19,29H,14H2

InChIKey

FOQNKTREXOHIPH-UHFFFAOYSA-N

Compound name

5-[(2,5-dichloroanilino)methyl]-1-phenyl-3-(4-phenyl-1,3-thiazol-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]+	553.03212	225.7
[M+Na]+	575.01406	235.8
[M-H]-	551.01756	237.0
[M+NH4]+	570.05866	230.3
[M+K]+	590.98800	225.1
[M+H-H2O]+	535.02210	216.1
[M+HCOO]-	597.02304	225.4
[M+CH3COO]-	611.03869	232.2
[M+Na-2H]-	572.99951	220.1
[M]+	552.02429	229.4
[M]-	552.02539	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.03212

225.7

[M+Na]+

575.01406

235.8

[M-H]-

551.01756

237.0

[M+NH4]+

570.05866

230.3

[M+K]+

590.98800

225.1

[M+H-H2O]+

535.02210

216.1

[M+HCOO]-

597.02304

225.4

[M+CH3COO]-

611.03869

232.2

[M+Na-2H]-

572.99951

220.1

[M]+

552.02429

229.4

[M]-

552.02539

229.4

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

139356-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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