CID 9588686

1-piperazinamine, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-n-((3-(2-(dimethylamino)ethoxy)phenyl)methylene)-, hydrochloride, hydrate (1:1:1)

Structural Information

Molecular Formula
C29H33ClN4OS
SMILES
CN(C)CCOC1=CC=CC(=C1)/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C29H33ClN4OS/c1-32(2)16-17-35-25-8-5-6-22(18-25)21-31-34-14-12-33(13-15-34)27-19-23-7-3-4-9-28(23)36-29-11-10-24(30)20-26(27)29/h3-11,18,20-21,27H,12-17,19H2,1-2H3/b31-21+
InChIKey
JRWQSZYMLRVPHY-NJZRLIGZSA-N
Compound name
2-[3-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.20636 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.21364 227.5
[M+Na]+ 543.19558 240.4
[M+NH4]+ 538.24018 235.4
[M+K]+ 559.16952 228.5
[M-H]- 519.19908 235.5
[M+Na-2H]- 541.18103 234.8
[M]+ 520.20581 232.5
[M]- 520.20691 232.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.