PubChemLite - Brn 4606696 (C25H23Cl2N3OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)Cl)/N=C/C5=CC=CC=C5O

InChI

InChI=1S/C25H23Cl2N3OS/c26-19-5-7-24-18(13-19)14-22(21-15-20(27)6-8-25(21)32-24)29-9-11-30(12-10-29)28-16-17-3-1-2-4-23(17)31/h1-8,13,15-16,22,31H,9-12,14H2/b28-16+

InChIKey

KGXNWFVVBMGRJA-LQKURTRISA-N

Compound name

2-[(E)-[4-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol

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]+	484.10118	213.2
[M+Na]+	506.08312	221.3
[M-H]-	482.08662	220.5
[M+NH4]+	501.12772	221.6
[M+K]+	522.05706	217.2
[M+H-H2O]+	466.09116	203.1
[M+HCOO]-	528.09210	214.1
[M+CH3COO]-	542.10775	219.6
[M+Na-2H]-	504.06857	212.9
[M]+	483.09335	211.6
[M]-	483.09445	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.10118

213.2

[M+Na]+

506.08312

221.3

[M-H]-

482.08662

220.5

[M+NH4]+

501.12772

221.6

[M+K]+

522.05706

217.2

[M+H-H2O]+

466.09116

203.1

[M+HCOO]-

528.09210

214.1

[M+CH3COO]-

542.10775

219.6

[M+Na-2H]-

504.06857

212.9

[M]+

483.09335

211.6

[M]-

483.09445

211.6

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

Brn 4606696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe