139356-72-2 (C26H20N4O2S2)

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=CC=CC=C5

InChI

InChI=1S/C26H20N4O2S2/c31-23-21(16-27-19-12-6-2-7-13-19)24(32)30(26(33)29(23)20-14-8-3-9-15-20)25-28-22(17-34-25)18-10-4-1-5-11-18/h1-15,17,21,27H,16H2

InChIKey

POMVFICKQFOVFT-UHFFFAOYSA-N

Compound name

5-(anilinomethyl)-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]+	485.110056	213.4
[M+Na]+	507.091998	221.8
[M-H]-	483.095504	224.8
[M+NH4]+	502.136603	218.7
[M+K]+	523.065938	211.4
[M+H-H2O]+	467.100040	202.9
[M+HCOO]-	529.100981	222.6
[M+CH3COO]-	543.116631	220.6
[M+Na-2H]-	505.077446	210.2
[M]+	484.10223142	212.7
[M]-	484.10332858	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.110056

213.4

[M+Na]+

507.091998

221.8

[M-H]-

483.095504

224.8

[M+NH4]+

502.136603

218.7

[M+K]+

523.065938

211.4

[M+H-H2O]+

467.100040

202.9

[M+HCOO]-

529.100981

222.6

[M+CH3COO]-

543.116631

220.6

[M+Na-2H]-

505.077446

210.2

[M]+

484.10223142

212.7

[M]-

484.10332858

212.7

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

139356-72-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe