CID 135770317

86758-96-5

Structural Information

Molecular Formula

C₂₅H₂₅N₃OS

SMILES

C1CN(CCN1C2CC3=CC=CC=C3SC4=CC=CC=C24)/N=C/C5=CC=CC=C5O

InChI

InChI=1S/C25H25N3OS/c29-23-10-4-1-8-20(23)18-26-28-15-13-27(14-16-28)22-17-19-7-2-5-11-24(19)30-25-12-6-3-9-21(22)25/h1-12,18,22,29H,13-17H2/b26-18+

InChIKey

OIOOXNHJMSHULR-NLRVBDNBSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 415.17184 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

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]+	416.179116	202.5
[M+Na]+	438.161058	206.8
[M-H]-	414.164564	210.4
[M+NH4]+	433.205663	211.2
[M+K]+	454.134998	203.3
[M+H-H2O]+	398.169100	192.4
[M+HCOO]-	460.170041	212.0
[M+CH3COO]-	474.185691	209.0
[M+Na-2H]-	436.146506	204.3
[M]+	415.17129142	196.4
[M]-	415.17238858	196.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.