PubChemLite - Xr 5082 (C22H23N3O2S)

Structural Information

Molecular Formula

SMILES

CN(C)CCSC1=CC=C(C=C1)/C=C\2/C(=O)N/C(=C/C3=CC=CC=C3)/C(=O)N2

InChI

InChI=1S/C22H23N3O2S/c1-25(2)12-13-28-18-10-8-17(9-11-18)15-20-22(27)23-19(21(26)24-20)14-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,27)(H,24,26)/b19-14+,20-15-

InChIKey

RYRKPESQGOEIQY-WOBBTWAASA-N

Compound name

(3E,6Z)-3-benzylidene-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-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]+	394.15838	194.3
[M+Na]+	416.14032	202.0
[M-H]-	392.14382	200.0
[M+NH4]+	411.18492	202.2
[M+K]+	432.11426	192.4
[M+H-H2O]+	376.14836	183.9
[M+HCOO]-	438.14930	209.1
[M+CH3COO]-	452.16495	218.9
[M+Na-2H]-	414.12577	194.3
[M]+	393.15055	194.8
[M]-	393.15165	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.15838

194.3

[M+Na]+

416.14032

202.0

[M-H]-

392.14382

200.0

[M+NH4]+

411.18492

202.2

[M+K]+

432.11426

192.4

[M+H-H2O]+

376.14836

183.9

[M+HCOO]-

438.14930

209.1

[M+CH3COO]-

452.16495

218.9

[M+Na-2H]-

414.12577

194.3

[M]+

393.15055

194.8

[M]-

393.15165

194.8

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

Xr 5082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe