PubChemLite - 86759-04-8 (C29H34N4OS)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=CC=CC=C1/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=CC=CC=C35

InChI

InChI=1S/C29H34N4OS/c1-31(2)19-20-34-27-12-6-3-10-24(27)22-30-33-17-15-32(16-18-33)26-21-23-9-4-7-13-28(23)35-29-14-8-5-11-25(26)29/h3-14,22,26H,15-21H2,1-2H3/b30-22+

InChIKey

WUXWQAKCNAMJEZ-JBASAIQMSA-N

Compound name

2-[2-[(E)-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine

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]+	487.25261	221.2
[M+Na]+	509.23455	223.2
[M-H]-	485.23805	230.5
[M+NH4]+	504.27915	227.7
[M+K]+	525.20849	221.2
[M+H-H2O]+	469.24259	209.3
[M+HCOO]-	531.24353	231.9
[M+CH3COO]-	545.25918	226.4
[M+Na-2H]-	507.22000	221.6
[M]+	486.24478	218.2
[M]-	486.24588	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.25261

221.2

[M+Na]+

509.23455

223.2

[M-H]-

485.23805

230.5

[M+NH4]+

504.27915

227.7

[M+K]+

525.20849

221.2

[M+H-H2O]+

469.24259

209.3

[M+HCOO]-

531.24353

231.9

[M+CH3COO]-

545.25918

226.4

[M+Na-2H]-

507.22000

221.6

[M]+

486.24478

218.2

[M]-

486.24588

218.2

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

86759-04-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe