PubChemLite - 139356-76-6 (C27H21ClN4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=O)C(C(=O)N(C2=S)C3=NC(=CS3)C4=CC=CC=C4)CNC5=CC(=CC=C5)Cl

InChI

InChI=1S/C27H21ClN4O2S2/c1-17-8-5-6-13-23(17)31-24(33)21(15-29-20-12-7-11-19(28)14-20)25(34)32(27(31)35)26-30-22(16-36-26)18-9-3-2-4-10-18/h2-14,16,21,29H,15H2,1H3

InChIKey

UTNBZJOYXRPIJX-UHFFFAOYSA-N

Compound name

5-[(3-chloroanilino)methyl]-1-(2-methylphenyl)-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]+	533.08675	225.1
[M+Na]+	555.06869	234.9
[M-H]-	531.07219	236.9
[M+NH4]+	550.11329	229.9
[M+K]+	571.04263	223.8
[M+H-H2O]+	515.07673	215.0
[M+HCOO]-	577.07767	229.3
[M+CH3COO]-	591.09332	231.9
[M+Na-2H]-	553.05414	219.6
[M]+	532.07892	227.8
[M]-	532.08002	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.08675

225.1

[M+Na]+

555.06869

234.9

[M-H]-

531.07219

236.9

[M+NH4]+

550.11329

229.9

[M+K]+

571.04263

223.8

[M+H-H2O]+

515.07673

215.0

[M+HCOO]-

577.07767

229.3

[M+CH3COO]-

591.09332

231.9

[M+Na-2H]-

553.05414

219.6

[M]+

532.07892

227.8

[M]-

532.08002

227.8

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

139356-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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