573669-75-7 (C26H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NC4=C(C(=C(S4)C)C)C(=O)N3CC)C5=CC=CC=C51

InChI

InChI=1S/C26H26N4O2S2/c1-5-29-20-10-8-7-9-18(20)19-13-17(11-12-21(19)29)27-22(31)14-33-26-28-24-23(15(3)16(4)34-24)25(32)30(26)6-2/h7-13H,5-6,14H2,1-4H3,(H,27,31)

InChIKey

TVSHKACCQAADFW-UHFFFAOYSA-N

Compound name

N-(9-ethylcarbazol-3-yl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

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]+	491.156996	218.4
[M+Na]+	513.138938	231.9
[M-H]-	489.142444	226.0
[M+NH4]+	508.183543	230.6
[M+K]+	529.112878	223.5
[M+H-H2O]+	473.146980	212.2
[M+HCOO]-	535.147921	229.2
[M+CH3COO]-	549.163571	227.7
[M+Na-2H]-	511.124386	216.7
[M]+	490.14917142	231.1
[M]-	490.15026858	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.156996

218.4

[M+Na]+

513.138938

231.9

[M-H]-

489.142444

226.0

[M+NH4]+

508.183543

230.6

[M+K]+

529.112878

223.5

[M+H-H2O]+

473.146980

212.2

[M+HCOO]-

535.147921

229.2

[M+CH3COO]-

549.163571

227.7

[M+Na-2H]-

511.124386

216.7

[M]+

490.14917142

231.1

[M]-

490.15026858

231.1

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

573669-75-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe