PubChemLite - 121943-13-3 (C32H32N2S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C32H32N2S2/c1-35-27-16-17-31-28(23-27)29(22-26-14-8-9-15-30(26)36-31)33-18-20-34(21-19-33)32(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-17,23,29,32H,18-22H2,1H3

InChIKey

CJJODPBCSUJPDK-UHFFFAOYSA-N

Compound name

1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

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]+	509.20796	225.3
[M+Na]+	531.18990	228.1
[M-H]-	507.19340	233.9
[M+NH4]+	526.23450	230.2
[M+K]+	547.16384	223.0
[M+H-H2O]+	491.19794	215.4
[M+HCOO]-	553.19888	227.0
[M+CH3COO]-	567.21453	229.1
[M+Na-2H]-	529.17535	223.2
[M]+	508.20013	219.0
[M]-	508.20123	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.20796

225.3

[M+Na]+

531.18990

228.1

[M-H]-

507.19340

233.9

[M+NH4]+

526.23450

230.2

[M+K]+

547.16384

223.0

[M+H-H2O]+

491.19794

215.4

[M+HCOO]-

553.19888

227.0

[M+CH3COO]-

567.21453

229.1

[M+Na-2H]-

529.17535

223.2

[M]+

508.20013

219.0

[M]-

508.20123

219.0

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

121943-13-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe