PubChemLite - Brn 5366545 (C27H22N4O2S2)

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

InChI

InChI=1S/C27H22N4O2S2/c1-18-10-8-9-15-23(18)30-24(32)21(16-28-20-13-6-3-7-14-20)25(33)31(27(30)34)26-29-22(17-35-26)19-11-4-2-5-12-19/h2-15,17,21,28H,16H2,1H3

InChIKey

GQBIXLLJSILVGB-UHFFFAOYSA-N

Compound name

5-(anilinomethyl)-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]+	499.12568	218.2
[M+Na]+	521.10762	226.8
[M-H]-	497.11112	229.7
[M+NH4]+	516.15222	223.1
[M+K]+	537.08156	216.2
[M+H-H2O]+	481.11566	207.6
[M+HCOO]-	543.11660	226.9
[M+CH3COO]-	557.13225	225.1
[M+Na-2H]-	519.09307	213.8
[M]+	498.11785	218.1
[M]-	498.11895	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.12568

218.2

[M+Na]+

521.10762

226.8

[M-H]-

497.11112

229.7

[M+NH4]+

516.15222

223.1

[M+K]+

537.08156

216.2

[M+H-H2O]+

481.11566

207.6

[M+HCOO]-

543.11660

226.9

[M+CH3COO]-

557.13225

225.1

[M+Na-2H]-

519.09307

213.8

[M]+

498.11785

218.1

[M]-

498.11895

218.1

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

Brn 5366545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe