CID 9588688

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

Structural Information

Molecular Formula
C31H37ClN4O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl)OCCN(C)C
InChI
InChI=1S/C31H37ClN4O2S/c1-4-37-29-19-23(9-11-28(29)38-18-17-34(2)3)22-33-36-15-13-35(14-16-36)27-20-24-7-5-6-8-30(24)39-31-12-10-25(32)21-26(27)31/h5-12,19,21-22,27H,4,13-18,20H2,1-3H3/b33-22+
InChIKey
AMRCWBAVGJPADL-STKMKYKTSA-N
Compound name
2-[4-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2326 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.23988 238.9
[M+Na]+ 587.22182 242.6
[M-H]- 563.22532 248.2
[M+NH4]+ 582.26642 243.9
[M+K]+ 603.19576 240.8
[M+H-H2O]+ 547.22986 226.6
[M+HCOO]- 609.23080 245.0
[M+CH3COO]- 623.24645 243.5
[M+Na-2H]- 585.20727 237.2
[M]+ 564.23205 240.9
[M]- 564.23315 240.9
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.