CID 9588679

Brn 4602350

Structural Information

Molecular Formula
C27H29N3O2S
SMILES
COC1=C(C=C(C=C1)/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=CC=CC=C35)OC
InChI
InChI=1S/C27H29N3O2S/c1-31-24-12-11-20(17-25(24)32-2)19-28-30-15-13-29(14-16-30)23-18-21-7-3-5-9-26(21)33-27-10-6-4-8-22(23)27/h3-12,17,19,23H,13-16,18H2,1-2H3/b28-19+
InChIKey
OSGPHJWRMBLLFC-TURZUDJPSA-N
Compound name
(E)-N-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.19806 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.20534 214.7
[M+Na]+ 482.18728 227.7
[M+NH4]+ 477.23188 222.5
[M+K]+ 498.16122 216.8
[M-H]- 458.19078 221.9
[M+Na-2H]- 480.17273 221.9
[M]+ 459.19751 219.2
[M]- 459.19861 219.2
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.