CID 9588680

Brn 4609330

Structural Information

Molecular Formula
C27H28ClN3O2S
SMILES
COC1=C(C=C(C=C1)/C=N/N2CCN(CC2)C3CC4=C(C=CC(=C4)Cl)SC5=CC=CC=C35)OC
InChI
InChI=1S/C27H28ClN3O2S/c1-32-24-9-7-19(15-25(24)33-2)18-29-31-13-11-30(12-14-31)23-17-20-16-21(28)8-10-26(20)34-27-6-4-3-5-22(23)27/h3-10,15-16,18,23H,11-14,17H2,1-2H3/b29-18+
InChIKey
KUMGSEGYOUFGRN-RDRPBHBLSA-N
Compound name
(E)-N-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.1591 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.16638 220.2
[M+Na]+ 516.14832 234.4
[M+NH4]+ 511.19292 228.2
[M+K]+ 532.12226 222.7
[M-H]- 492.15182 227.5
[M+Na-2H]- 514.13377 227.3
[M]+ 493.15855 225.3
[M]- 493.15965 225.3
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.