PubChemLite - Xr-5118 (C20H21N3O2S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCSC1=CC=C(S1)/C=C\2/C(=O)N/C(=C\C3=CC=CC=C3)/C(=O)N2

InChI

InChI=1S/C20H21N3O2S2/c1-23(2)10-11-26-18-9-8-15(27-18)13-17-20(25)21-16(19(24)22-17)12-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/b16-12-,17-13-

InChIKey

ODQGWMYUSNRXFW-MCOFMCJXSA-N

Compound name

(3Z,6Z)-3-benzylidene-6-[[5-[2-(dimethylamino)ethylsulfanyl]thiophen-2-yl]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]+	400.11478	192.5
[M+Na]+	422.09672	201.5
[M-H]-	398.10022	198.7
[M+NH4]+	417.14132	202.9
[M+K]+	438.07066	191.6
[M+H-H2O]+	382.10476	184.4
[M+HCOO]-	444.10570	203.8
[M+CH3COO]-	458.12135	201.3
[M+Na-2H]-	420.08217	189.6
[M]+	399.10695	194.5
[M]-	399.10805	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.11478

192.5

[M+Na]+

422.09672

201.5

[M-H]-

398.10022

198.7

[M+NH4]+

417.14132

202.9

[M+K]+

438.07066

191.6

[M+H-H2O]+

382.10476

184.4

[M+HCOO]-

444.10570

203.8

[M+CH3COO]-

458.12135

201.3

[M+Na-2H]-

420.08217

189.6

[M]+

399.10695

194.5

[M]-

399.10805

194.5

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

Xr-5118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe